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  • 1.
    Agåker, Marcus
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Söderström, Johan
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Käämbre, Tanel
    Glover, C
    Gridneva, L
    Department of Physics and Materials Science, Physics II. Physics IV.
    Schmitt, Thorsten
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Augustsson, Andreas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Mattesini, M
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Resonant inelastic soft X-ray scattering at hollow lithium states in solid LiCl2004In: Physical Review Letters, Vol. 93Article in journal (Refereed)
  • 2.
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Titanium metal at high pressure : Synchrotron experiments and ab initio calculations2004In: Phys. Rev. B, Vol. 69, p. 184102-Article in journal (Refereed)
  • 3. Andersson, D A
    et al.
    Korzhavyi, P A
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Thermodynamics of structural vacancies in titanium monoxide from first-principles calculations2005In: Physical Review B, Vol. 71, p. 144101-Article in journal (Refereed)
  • 4.
    Arapan, Sergiu
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Korepov, Sveatoslav
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Liberman, Michael
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Conductance of a disordered double quantum wire in a magnetic field: Boundary roughness scattering2003In: PHYSICAL REVIEW B, Vol. 67, p. 115328-Article in journal (Refereed)
    Abstract [en]

    Boundary roughness scattering in disordered tunnel-coupled quantum wires in the presence of a magnetic

    field is considered. The low-temperature conductance as a function of applied magnetic field is calculated for

    different structure and disorder parameters using the method of the generalized S-matrix composition.We show

    that despite the fact that lateral wire width fluctuations of the size of few atomic layers may significantly shift

    the partial energy gap, the effect of the conductance enhancement at energies in the partial energy gap does

    take place in sufficiently strong magnetic fields and small correlation length of the disorder defined as the

    average distance between the neighboring discontinuities of the boundary profile. The last parameter is shown

    to be particularly important for the determination of the transport properties of the system. Remarkably, we find

    that in a wide range of system parameters the conductance decreases with the correlation length despite the

    decreasing number of boundary discontinuities.

  • 5.
    Arapan, Sergiu
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Korepov, Sveatoslav
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Liberman, Michael
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Effect of the boundary roughness on the conductance of double quantum wire in a magnetic field2003In: EUROPHYSICS LETTERS, Vol. 64, p. 239-245Article, review/survey (Other (popular scientific, debate etc.))
    Abstract [en]

    We investigate the effect of the boundary roughness scattering on the conductance of a disordered tunnel-coupled quantum wire in the presence of a magnetic field. It is shown that the average distance between the neighboring discontinuities of the boundary profile plays an important role in the transport properties of the system and the manifestation of the localization-delocalization effect. Present studies point out a new effect consisting in the

    decrease of the conductance with the increase of the disorder correlation length.

  • 6.
    Arapan, Sergiu
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Liberman, Michael
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Exciton levels and optical absorption in coupled double quantum well structures2005In: Journal of Luminescence, Vol. 112, no 1-4, p. 216-219Article in journal (Refereed)
    Abstract [en]

    We study exciton states in a coupled double quantum well (CDQW) semiconductor structure. Exciton levels and binding energies of direct and indirect excitons are calculated for a symmetric CDQW system with an applied electric field. The exciton states are obtained by solving the exciton effective-mass equation in the momentum space using the modified Gaussian quadrature method. Within this approach we perform realistic calculations of the exciton states by taking into account the coupling between different subband pairs and calculate optical-absorption coefficients. The calculated values of the exciton binding energy are in a good agreement with the experiment and the calculated absorption spectra qualitatively agree with the measured photoluminescence excitation spectra.

  • 7.
    Augustsson, Andreas
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Zhuang, G V
    Butorin, Sergei
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Osorio-Guillén, J M
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Dong, C L
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Chang, C L
    Ross, P N
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Guo, Jinghua
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Electronic structure of phospho-olivines LixFePO4 (x=0,1) from soft-x-ray-absorption and -emission spectroscopies2005In: Journal of Chemical Physics, Vol. 123, no 18Article in journal (Refereed)
  • 8. Belonoshko, Anatoly
    et al.
    Rosengren, Anders
    Skorodumova, Natalia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Bastea, S
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Smearing of shock front in liquid deuterium at high impact velocities2005In: J.Chem.Phys., Vol. 122, p. 124503-Article in journal (Refereed)
  • 9. Belonoshko, Anatoly
    et al.
    Skorodumova, Natalia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Rosengren, Anders
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Burakovsky, Leonid
    Preston, D. L.
    High-pressure melting of MgSiO32005In: Phys. Rev. Lett.,, Vol. 94, p. 195701-Article in journal (Refereed)
  • 10.
    Bengone, Olivier
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. teoretisk magnetism.
    Eriksson, Olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. teoretisk magnetism.
    et al.,
    Electronic structure and transport properties of CrAs/GaAs/CrAs multilayers from first principles theory2004In: phys rev b, Vol. 70, p. 35302-Article in journal (Refereed)
  • 11. Bengone, Olivier
    et al.
    Eriksson, Olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Kondenserade Materiens teori.
    Mirbt, Susanne
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Kondenserade Materiens teori.
    Origin of the negative GMR effects in Cr_xCo_1-x/cu/Co (111) trilayers2004In: Physical Review B, Vol. 69, p. 092406-Article in journal (Refereed)
  • 12.
    Bergman, Anders
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    High moment materials studied by real-space first principles theory2004Licentiate thesis, monograph (Other scientific)
  • 13.
    Brucas, Rimantas
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV.
    Hafermann, H.
    Kastnelson, Mikhail
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV.
    Soroka, Inna
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV.
    Eriksson, Olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV.
    Hjörvarsson, Björgvin
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV.
    Magnetization and domain structure of bcc Fe81Ni19/Co (001) superlattices2004In: Physical Review, Vol. B 69 (6), p. 064411-Article in journal (Refereed)
  • 14.
    Bychkov, Vitaliy
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Liberman, Michael
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Influence of pressure waves on dynamics of curved flames in open tubes and under confinement2000In: 28th International symposium on combustion, Edinburgh, Scotland.: 28th International symposium on combustion, 2000Conference paper (Refereed)
  • 15. Casleton, CWM
    et al.
    Mirbt, Susanne
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. kondenserade materiens teori.
    Finite-size scaling as a cure for supercell approximation errors in calculations of neutral native defects in InP.2004In: Physical Review B, Vol. 70, p. 195202-Article in journal (Refereed)
  • 16.
    Castleton, Christopher
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics IV.
    Höglund, Andreas
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics IV.
    Mirbt, Susanne
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics IV.
    Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant2006In: Physical Review B, Vol. 73, no 035215, p. 11-Article in journal (Refereed)
    Abstract [en]

    The errors arising in ab initio density functional theory studies of semiconductor point defects using the supercell approximation are analyzed. It is demonstrated that (a) the leading finite size errors are inverse linear and inverse cubic in the supercell size and (b) finite size scaling over a series of supercells gives reliable isolated charged defect formation energies to around +-0.05 eV. The scaled results are used to test three correction methods. The Makov-Payne method is insufficient, but combined with the scaling parameters yields an ab initio dielectric constant of 11.6+-4.1 for InP. Gamma point corrections for defect level dispersion are completely incorrect, even for shallow levels, but realigning the total potential in real-space between defect and bulk cells actually corrects the electrostatic defect-defect interaction errors as well. Isolated defect energies to +-0.1 eV are then obtained using a 64 atom supercell, though this does not improve for larger cells. Finally, finite size scaling of known dopant levels shows how to treat the band gap problem: in < or = 200 atom supercells with no corrections, continuing to consider levels into the theoretical conductin band (extended gap) comes closest to experiment. However, for larger cells or when supercell approximation errors are removed, a scissors scheme stretching the theoretical band gap onto the experimental one is in fact correct.

  • 17.
    Castleton, CWM
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Mirbt, Susanne
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. kondenserade materiens teori.
    Structure of the [Zn_In-V_P] defect complex in Zn doped InP2003In: Physical Review B, Vol. 68, p. 085203-Article in journal (Refereed)
  • 18.
    Colarieti-Tosti, Massimiliano
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    First principles electronic structure calcualtions for intermediate valence f systems'2004In: phys rev lett, Vol. 93, p. 96403-Article in journal (Refereed)
  • 19.
    Colarieti-Tosti, Massimiliano
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Simak, Sergei
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Edwardsson, Sverker
    Brooks, Michael
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    On the magnetic anisotropy of Gd metal2003In: Physical Review Letters, Vol. 91, p. 157201-Article in journal (Refereed)
  • 20. Derenzo, S. E.
    et al.
    Bourret-Courchesne, E.
    Weber, M. J.
    Klintenberg, Mattias
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Scintillation studies of CdS(In): effects of various semiconductor doping strategies2005In: Nuclear Instruments and Methods in Physics Research Section A, ISSN 0168-9002, Vol. 537, no 1-2, p. 261-Article in journal (Refereed)
    Abstract [en]

    We present room-temperature photoluminescence and pulsed X-ray measurements of powder samples of CdS(In) codoped with three hole traps (Te, Ag, and Na). Te is an isoelectronic hole trap and Ag, and Na are acceptor hole traps. The emission of CdS(In) excited at 430 nm is centered at approximate to 520 nm (near the band edge) with approximate to 20 nm FWHM. The emissions from CdS(Te) and the three codoped samples are shifted to longer wavelengths and are characterized by broad emission bands peaking near 630 nm. Whereas the decay of the CdS(Te) emission is nonexponential with times > 10 its, the decay of CdS(In, Te) is 3.3 ns and exponential over three decades. The decay of the acceptor-doped samples CdS(In,Ag) and CdS(In, Na) are also fast, 2.5 and 2.8 ns, respectively. These results show the potential for developing fast inorganic scintillators based on direct-gap semiconductors that can be codoped to provide fast radiative recombination. Additional work is needed to increase the luminosity.

  • 21. Deshpande, M D
    et al.
    Scheicher, Ralph H
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Pandey, Ravindra
    Binding strength of sodium ions in cellulose for different water contents2008In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 112, no 30, p. 8985-8989Article in journal (Refereed)
    Abstract [en]

    The interaction strength of sodium ions (Na(+)) with cellulose is investigated from first principles for varying degrees of water content. We find that the interaction of water molecules and Na(+) can be studied independently at the various OH groups in cellulose which we categorize as two different types. In the absence of water, Na(+) forms strong ionic bonds with the OH groups of cellulose. When water molecules are anchored to the OH groups via hydrogen bonds, Na(+) can eventually no longer bind to the OH groups, but will instead interact with the oxygen atoms of the water molecules. Due to the rather weak attachment of the latter to the OH groups, Na(+) becomes effectively more mobile in the fully hydrated cellulose framework. The present study thus represents a significant step toward a first-principles understanding of the experimentally observed dependence of ionic conductivity on the level of hydration in cellulose network.

  • 22. Dubrovinskaia, N.
    et al.
    Dubrovinsky, L.
    Kantor, I.
    Crichton, W. A.
    Dmitriev, V.
    Prakapenka, V.
    Shen, G.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Abrikosov, I. A.
    Beating the miscibility barrier between iron and magnesium by high-pressure alloying2005In: Physical Review Letters, Vol. 95, p. 245502-Article in journal (Refereed)
  • 23.
    Eriksson, O
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV. Physics V. TEORETISK MAGNETISM.
    Andersson, G
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV. Physics V. Fysik III.
    Karis, O
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics III. Physics IV. Physics V. Fysik V.
    Svedlindh, P
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Technology, Department of Engineering Sciences. Department of Physics and Materials Science, Physics III. Physics IV. Physics V.
    Lågdimensionell magnetism; en samlingsplats för experiment, teori och industri2001In: Kosmos 2001, 2001, p. 77-Chapter in book (Other (popular scientific, debate etc.))
  • 24.
    Eriksson, Therese
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Physics, Department of Physics and Materials Science, Physics IV. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. oorganisk kemi.
    Eriksson, Olle
    Department of Physics. Department of Physics. Physics, Department of Physics and Materials Science, Physics IV. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. teoretisk magnetism.
    On the Magnetic and Crystalline Structure of Mn3IrSi2004In: phys rev b, Vol. 69, p. 54422-Article in journal (Refereed)
  • 25.
    Eriksson, Therese
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Physics, Department of Physics and Materials Science, Physics IV. oorganisk kemi.
    Felton, Solveig
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Technology, Department of Engineering Sciences. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Physics, Department of Physics and Materials Science, Physics IV. Fasta tillståndets fysik.
    Lizárraga, Raquel
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Physics, Department of Physics and Materials Science, Physics IV.
    Eriksson, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Physics, Department of Physics and Materials Science, Physics IV.
    Nordblad, Per
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Technology, Department of Engineering Sciences. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Physics, Department of Physics and Materials Science, Physics IV. Fasta tillståndets fysik.
    Andersson, Yvonne
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Physics, Department of Physics and Materials Science, Physics IV. oorganisk kemi.
    Crystal structure and magnetic properties of the new phase Mn3IrSi2004In: Journal of Magnetism and Magnetic Materials, no 272-276, p. 823-825Article in journal (Refereed)
    Abstract [en]

    A new phase in the ternary Ir–Mn–Si system has been synthesised. From powder neutron diffraction data the crystal structure was determined to be of the AlAu4 type and to be described in the cubic space group P213 with the unit cell a=6.4973(3) Å. Susceptibility measurements using a SQUID-magnetometer showed a transition typical of antiferromagnetism, with TN=210 K. Low temperature antiferromagnetic order is confirmed by extra peaks in neutron diffractograms recorded at 10 and 80 K.

  • 26.
    Fransson et al., Jonas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    eriksson, olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    A perfect spin-filter quantum dot system2004In: J phys cond matt, Vol. 16, p. L249-Article in journal (Refereed)
  • 27.
    Fransson et al., Jonas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    eriksson, olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Transport through quasi-degenerate states in coupled quantum dots2004In: pjotonics and nanostructres, Vol. 2, p. 11-Article in journal (Refereed)
  • 28.
    Fransson, Jonas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    eriksson, olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Asymetric negative differential conductance in double quantum-dots2004In: J phys cond matt, Vol. 16, p. L85-Article in journal (Refereed)
  • 29.
    Fransson, Jonas
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    eriksson, olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Current-voltage asymmetries and negative differential conductance due to strong electron correlations in double quantum dots2004In: phys rev b, Vol. 70, p. 85301-Article in journal (Refereed)
  • 30.
    G.E. Grechnev,
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Theoretical Magnetism. TEORETISK MAGNETISM.
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Theoretical Magnetism. Kondenserade materiens teori.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Theoretical Magnetism. Kondenserade materiens teori.
    Eriksson, Olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Theoretical Magnetism. Teoretisk magnetism.
    Electronic structure and magnetic properties of Lithium manganese spinels2003In: J.Magn. Magn. Matt., Vol. 258, p. 285-Article in journal (Refereed)
    Abstract [en]

    Electronic and magnetic structures of the spinel-type lithium–manganese oxides LixMn2O4, x=0,0.5,1, are studied ab initio by employing a full-potential LMTO method. The effect of the orthorhombic distortion on electronic structure and magnetism of LiMn2O4 was investigated, and our calculations do not show a substantial charge ordering at the structural transition from the cubic spinel to the orthorhombic structure.

  • 31.
    Graca Araújo, Carlos Moysés
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Role of defects in hydrogen desorption in sodium alanate2005Licentiate thesis, monograph (Other scientific)
  • 32.
    grechnev et al., alexei
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. teoretisk magnetism.
    eriksson, olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. teoretisk magnetism.
    A possible new MAX phase: Nb3SiC22004In: j appl phys, Vol. 85, p. 3071-Article in journal (Refereed)
  • 33. grechnev et al., Genna
    et al.
    eriksson, olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. teoretisk magnetism.
    Pressure effect on the fermi surface and electronic structure of LuGa3 and TmGa32004In: Check J of Phys, Vol. 54, p. D359-Article in journal (Refereed)
  • 34.
    Guo, J H
    et al.
    Fysik II.
    Vayssieres, L
    Persson, C
    Ahuja, R
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV. Fysik IV.
    Johansson, B
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV. Fysik IV.
    Nordgren, J
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV. Fysik II.
    Polarization-dependent soft-x-ray absorption of highly oriented ZnO microrod arrays2002In: Journal of Physics-Condensed Matter, Vol. 14, no 28, p. 6969-6974Article in journal (Refereed)
  • 35. Guo, Jinghua
    et al.
    Vayssieres, L
    Persson, C
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Physics II.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Physics II.
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Physics II.
    Polarization-dependent soft-x-ray absorption of a highly oriented ZnO microrod-array2005In: Journal of Physics-Condensed Matter, ISSN 1361-648X, Vol. 17, no 1, p. 235-240Article in journal (Refereed)
    Abstract [en]

    We report the soft-X-ray absorption and emission studies of NaCl, MgCl2, and AlCl3 in water solutions. The influences of cations on the water molecular structure can be seen as the absorption threshold edge shifted to high energy in the X-ray absorption spectra; the mixing of molecular orbital in 3a1 symmetry is reinforced as the intensity of 3a1 is further reduced; and the 1b1-emission peak shows the broadening and shift differently for Na+, Mg2+, and Al3+ water solutions, which indicates that the charge difference of the cations may not be the only playing role being responsible to the interactions between the cations and water molecules.

  • 36. He, Haiying
    et al.
    Scheicher, Ralph H.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Pandey, Ravindra
    Rocha, Alexandre Reily
    Sanvito, Stefano
    Grigoriev, Anton
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Karna, Shashi P.
    Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing2008In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 10, p. 3456-3459Article in journal (Refereed)
    Abstract [en]

    With the aim of improving nanopore-based DNA sequencing, we explored the effects of functionalizing the embedded gold electrodes with purine and pyrimidine molecules. Hydrogen bonds formed between the molecular probe and target bases stabilize the scanned DNA unit against thermal fluctuations and thus greatly reduce noise in the current signal. The results of our first-principles study indicate that this proposed scheme could allow DNA sequencing with a robust and reliable yield, producing current signals that differ by at least 1 order of magnitude for the different bases.

  • 37. Heathman, S. K.
    et al.
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    A High-Pressure Structure in Curium Linked to Magnetism2005In: Science, Vol. 309, p. 110-Article in journal (Refereed)
  • 38.
    Huang, Lunmei
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Materials design from electronic structure calculations: Random alloy and Diluted Magnetic Semiconductor2005Licentiate thesis, monograph (Other scientific)
  • 39.
    Huang, Lunmei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Skorodumova, Natalia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Belonoshko, Anatoly
    Johansson, Börje
    Ahuja, Rajeev
    Carbon in iron phases under high pressure2005In: Geophysical Research Letters, Vol. 32Article in journal (Refereed)
    Abstract [en]

    The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave (PAW) method for a wide pressure range. It is shown that the presence of ~6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc → hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.

  • 40.
    Hugosson, H. W
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Ruban, A. V
    Souvatzis, Petros
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Abrikosov, I. A
    Surface energies and work functions of the transition metal carbides2004In: Surface Science, Vol. 557, no 1-3, p. 243-254Article in journal (Refereed)
    Abstract [en]

    We have performed an ab initio study of the surface energies, surface electronic structures and work functions for the (1 0 0) surface of the, existent and hypothetical, cubic 3d (Sc–Cu), 4d (Zr–Ag) and 5d (La–Au) transition metal carbides. The calculated surface energies have been compared to predictions using a so-called bond-cutting model and a model based on the so-called bonding energies. The absolute values and rough trends of the surface energies are fairly well predicted within the simple bond-cutting model, as compared to fully self-consistent calculations, while both trends and absolute values are well reproduced within the bonding energy model. The electronic structure (densities of states) of the transition metal carbides at the surface and in the bulk have been calculated. The trends are discussed in relation to the behavior of the surface energy and the work function across the series.

  • 41.
    Höglund, Andreas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Electronic structure calculations of native defects and impurities in III-V semiconductors2005Licentiate thesis, monograph (Other scientific)
  • 42.
    Höglund, Andreas
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Chemistry, Department of Materials Chemistry, Structural Chemistry. Condensed Matter Theory.
    Castleton, Christopher
    Department of Physics and Materials Science, Physics IV. Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Mirbt, Susanne
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Chemistry, Department of Materials Chemistry, Structural Chemistry. Condensed Matter Theory.
    Relative concentration and structure of native defects in GaP2005In: Physical Review B, Vol. 72, p. 195213-Article in journal (Refereed)
    Abstract [en]

    The native defects in the compound semiconductor GaP have been studied using a pseudopotential Density Functional Theory method in order to

    determine their relative concentrations and the most stable charge states. The electronic and atomic structures are presented and the defe

    ct concentrations are estimated using calculated formation energies. Relaxation effects are taken into account fully and produce negative-U

    charge transfer levels for V\sS{P}{} and P\sS{Ga}{}. The concentration of V\sS{Ga}{} is in good agreement with the results of positron ann

    ihilation experiments. The charge transfer levels presented compare qualitatively well with experiments where available. The effect of stoi

    chiometry on the defect concentrations is also described and is shown to be considerable.

    The lowest formation energies are found for P\sS{Ga}{+2} in p-type and V\sS{Ga}{-3} in n-type GaP under P-rich conditions, and for Ga\sS{P}

    {-2} in n-type GaP under Ga-rich conditions.

    Finally, the finite size errors arising from the use of supercells with periodic boundary conditions are examined.

  • 43. Isaev, E V
    et al.
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Abrikosov, Igor
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides2005In: Physical Review B, Vol. 72, p. 064515-Article in journal (Refereed)
  • 44. Isaev et al., Eyvaz
    et al.
    eriksson, olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Theoretical Magnetism. Physics IV. teoretisk magnetism.
    Intrinsic defects and transition metal impurities in GaAs2004In: J magn magn matt, Vol. 272, no 1961Article in journal (Refereed)
  • 45. Khmelevskyi, S.
    et al.
    Johansson, Börje
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Invar anomaly in ordered fcc Fe-Pt alloys2005In: physical Review B, Vol. 72, p. 064510-Article in journal (Refereed)
  • 46. kudrnovsky et al., josef
    et al.
    eriksson, olle
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV. Theoretical Magnetism. teoretisk magnetism.
    Exchange interaction and magnetic percolation in diluted magnetic semiconductors2004In: J phys cond matt, Vol. 16, p. S5571-Article in journal (Refereed)
  • 47. Kurmaev, E Z
    et al.
    Moewes, A
    Butorin, S
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Katsnelson, M I
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Finkelstein, L D
    Nordgren, J
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Tedrow, P M
    Half-metallic electronic structure of CrO2 in resonant scattering2003In: Physical Review B, Vol. 67, no 15, p. 155105-Article in journal (Refereed)
  • 48. Kurz, Phillip
    et al.
    Förster, F
    Nordström, Lars
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics IV.
    Bihlmayer, Gustav
    Blügel, Stefan
    Ab Initio Treatment of Non-Collinear Magnets with the Full-Potential2004In: Physical Review B, Vol. 69, p. 24415-Article in journal (Refereed)
  • 49.
    Kwon, S. K.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Nabi, Z.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Kádas, Krisztina
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Kollar, J.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Surface Energy and Stress Release by Layer Relaxation2005In: Physical Review B, Vol. 72, p. 235423-Article in journal (Refereed)
    Abstract [en]

    The influence of carbon impurities on the properties of iron phases (bcc, hcp, dhcp, fcc) has been studied using the first-principles projector augmented-wave (PAW) method for a wide pressure range. It is shown that the presence of ~6 at. % of interstitial carbon has a little effect on the calculated structural sequence of the iron phases under high pressure. The bcc → hcp transition both for pure iron and iron containing carbon takes place around 9 GPa. According to the enthalpies comparison, the solubility of carbon into the iron solid is decreased by high pressure. The coexistence of iron carbide (Fe3C) + pure hcp Fe is most stable phase at high pressure compared with other phases. Based on the analysis of the pressure-density dependences for Fe3C and hcp Fe, we suggest that there might be some fraction of iron carbide present in the core.

  • 50.
    Luo, Wei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics IV.
    Structural phase transitions in brookite-type TiO2 under high pressure2005In: Solid State Communications, Vol. 133, p. 49-Article in journal (Refereed)
12 1 - 50 of 97
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