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  • 1.
    Bidermane, Ieva
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Lüder, Johann
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Totani, Roberta
    University of L'Aquila.
    Grazioli, Cesare
    University of Trieste.
    de Simone, Monica
    Coreno, Marcello
    Kivimäki, Antti
    Åhlund, John
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Lozzi, Luca
    University of L'Aquila.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Puglia, Carla
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Characterization of Gas Phase of Iron Phthalocyanine with X-ray Photoelectron and Absorption Spectroscopies2015In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 252, no 6, p. 1259-1265Article in journal (Refereed)
    Abstract [en]

    Despite the numerous studies dedicated to phthalocyanine molecules adsorbed on surfaces, in monolayer or thin film, very few works have been focused on the characterization of vapors of these molecules. In this article we present the C 1s, N 1s and Fe 2p photoemission results as well as N K-edge X-ray absorption data of iron phthalocyanine (FePc) in gas phase. Presented comparison of X-ray photoelectron spectroscopy and X-ray absorption spectroscopy spectra of FePc films show a great similarity with the gas phase results, confirming the molecular character of thick films. The Fe2p photoemission spectrum of the gas phase FePc, shown for the first time, can be considered as a fingerprint of the Fe(II) ionic state of the central metal of the iron phthalocyanine. The performed multiplet calculations for describing the Fe 2p XP spectrum indicate 3Eg (a1g2eg32g1) state as the most probable ground state for thick film of iron phthalocyanine.

  • 2. Dumanov, E. V.
    et al.
    Liberman, Michael A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Moskalenko, S. A.
    Novikov, B. V.
    Rusu, S. S.
    Mixed exciton-plasmon collective elementary excitations of the Bose-Einstein condensed two-dimensional magnetoexcitons with motional dipole moments2013In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 250, no 1, p. 115-127Article in journal (Refereed)
    Abstract [en]

    The collective elementary excitations of the two-dimensional (2D) magnetoexcitons in the state of their BoseEinstein condensation (BEC) with nonzero wave vector k and inplane parallel oriented motional dipole moments are investigated in the HartreeFockBogoliubov approximation (HFBA). The breaking of the gauge symmetry is achieved using the Bogoliubov theory of quasiaverages and the KeldyshKozlovKopaev (KKK) method. The starting Hamiltonian and the Green's functions are determined using the integral two-particle operators instead of the single-particle Fermi operators. The infinite chains of equations of motion for the multioperator four- and six-particle Green-s functions are truncated following the Zubarev method and introducing a small parameter of the perturbation theory related with the lowest Landau levels (LLLs) filling factor and with the phase-space filling factor. The energy spectrum of the collective elementary excitations consists of the mixed excitonplasmon energy braches, mixed excitonplasmon quasienergy branches as well as the optical and acoustical plasmon energy branches. The exciton branches of the spectrum have gaps related with the negative values of the chemical potential and attractive interaction between the 2D megnetoexcitons with inplane, parallel oriented motional dipole moments. The slopes of the mixed excitonplasmon branches are determined by the group velocities of the moving condensed excitons in the laboratory reference frame. The acoustical and optical plasmon energy branches are gapless. Their dependence on the small wave vectors accounted from the condensate wave vector k is linear and quadratic, respectively, with saturation in the range of high values of the wave vectors.

  • 3. Filatov, Alexander
    et al.
    Pogorelov, Alexander
    Pogoryelov, Yevgen
    Negative differential resistance in magnetic tunnel junction systems2014In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 251, no 1, p. 172-177Article in journal (Refereed)
    Abstract [en]

    We study the electrophysical properties of the Fe/MgO/Femagnetic tunnel junctions (MTJ) with impurities. Samplestructures are fabricated on top of fine-crystalline glass–ceramicsubstrates by e-beam evaporation in a relatively low vacuum(~10-4 Torr). The influence of the first magnetic layerfabrication conditions on the degradation of the MTJ isexplained by the interlayer diffusion. Various models ofelectrophysical processes in MTJ on polycrystalline substratesare discussed. The current–voltage (I–V) characteristics of thefabricated structures are found to exhibit a region with negativedifferential resistance, similar to the one in tunneling diodes.We explain this phenomenon by the formation of excitons inthe MgO layer modified by the conductive impurity atoms andtheir diffusion. The obtained results will be useful in thedevelopment of MRAM devices containing MTJs andtunneling diodes.

  • 4. Heszler, P
    et al.
    Ionescu, R
    Llobet, E
    Smulko, J M
    Reyes, L F
    Kish, L B
    Granqvist, Claes G
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    On the Selectivity of Nanostructured Semiconductor Gas Sensors2007In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 244, no 11, p. 4331-4335Article in journal (Refereed)
    Abstract [en]

    Different methods are presented for improving chemical selectivity and sensitivity of semiconductor gassensors consisting of nanostructured thin films. Pure and doped WO3 nanoparticles, forming nanoporouslayers, are used as test material. The chemical selectivity is increased by applying different operating tem-peratures, using temperature modulation and pattern recognition methods, and by a fluctuation enhancedspectroscopy technique. The selectivity improvement of a fluctuation enhanced sensor is compared to thatof a classical resistive sensor.

  • 5. Jayathilaka, K. M. D. C.
    et al.
    Jayasinghe, A. M. R.
    Sumanasekara, G. U.
    Kapaklis, Vassilios
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Siripala, W.
    Jayanetti, J. K. D. S.
    Effect of chlorine doping on electrodeposited cuprous oxide thin films on Ti substrates2015In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 252, no 6, p. 1300-1305Article in journal (Refereed)
    Abstract [en]

    Highly photoactive Cl-doped Cu2O films were electrodeposited potentiostatically on Ti substrates. Optimum deposition potential was determined by Linear-Sweep Voltammetry measurements. The influence of chlorine doping on grain size, crystallite shape and orientation was examined using scanning electron microscopy and X-ray diffraction. X-ray photoelectron spectroscopy confirmed the presence of Cl due to doping. Mott-Schottky electrochemical impedance analysis showed the p-type conductivity for undoped Cu2O films and n-type conductivity for Cl-doped Cu2O films. Analysis also showed that the carrier concentration of Cu2O thin films varied with Cl concentration of the deposition bath. Spectral responses of the resulting films were investigated in a photo-electrochemical cell to optimize the CuCl2 concentration of the deposition bath to obtain highly photoactive films. Photocurrent measurements further confirmed that the conductivity of these Cl-doped Cu2O films was n-type while undoped films showed p-type conductivity at a bath pH 9.3. The resistivity of Cu2O films decreased with the Cl concentration and the resistivity obtained for the Cl-doped Cu2O films with the highest photoactivity was about 10(2)cm at 30 degrees C. The low resistance and high photoactivity of Cl-doped cuprous oxide thin films make them more suitable for solar cell and other applications.

  • 6.
    Jayathilaka, K. M. D. C.
    et al.
    Univ Colombo, Dept Phys, Colombo 3, Sri Lanka.;Univ Kelaniya, Dept Phys, Kelaniya, Sri Lanka..
    Kumara, L. S. R.
    Natl Inst Mat Sci, Synchrotron Xray Stn SPring 8, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan..
    Song, C. H.
    Natl Inst Mat Sci, Synchrotron Xray Stn SPring 8, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan..
    Kohara, S.
    NIMS, Synchrotron Xray Grp, Quantum Beam Unit, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan.;Japan Synchrotron Radiat Res Inst SPring 8, Res & Utilizat Div, 1-1-1 Kouto, Sayo, Hyogo 6795198, Japan..
    Sakata, O.
    Natl Inst Mat Sci, Synchrotron Xray Stn SPring 8, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan.;NIMS, Synchrotron Xray Grp, Quantum Beam Unit, 1-1-1 Kouto, Sayo, Hyogo 6795148, Japan..
    Kapaklis, Vassilios
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
    Siripala, W.
    Univ Kelaniya, Dept Phys, Kelaniya, Sri Lanka..
    Jayanetti, J. K. D. S.
    Univ Colombo, Dept Phys, Colombo 3, Sri Lanka..
    Annealing effects of the untreated and sulfur-treated electrodeposited n-type and p-type cuprous oxide thin films2016In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 253, no 4, p. 765-769Article in journal (Refereed)
    Abstract [en]

    The n-type and p-type cuprous oxide thin films were electrodeposited potentiostatically in acetate and lactate baths, respectively. Sulfur treatment of n-type and p-type cuprous oxide surfaces were achieved using gaseous (NH4)(2)S. Sulfur-treated Cu2O films were annealed in air at 100, 150, 200, 250, 350, and 450 degrees C for unique times to obtain the best photocurrent. Unannealed and annealed samples of sulfur-treated and untreated cuprous oxide were then investigated using high-energy X-ray diffraction (HEXRD). The HEXRD measurements and the pair distribution function (PDF) analysis revealed that the sulfur treatment leads to the formation of crystalline CuS on Cu2O film surfaces. The present study also shows that the sulfur treatment causes minor structural changes in Cu2O samples due to the formation of CuS. It was observed that the sulfur-treated cuprous oxide samples retarded the formation of CuO at higher temperatures showing good thermal stability and enhancement of the photoactivity of the n-type and p-type cuprous oxides.

  • 7.
    Li, Mingkai
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Hubei Univ, Wuhan, Peoples R China.
    Long, Debing
    Hubei Univ, Wuhan, Peoples R China.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    He, Yunbin
    Hubei Univ, Wuhan, Peoples R China.
    Magnetic order and phase diagram of magnetic alloy system: MgxNi1-xO alloy2017In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 254, no 9, article id 1700085Article in journal (Refereed)
    Abstract [en]

    The antiferromagnetic phase diagram of MgxNi1-xO alloy was reexamined theoretically by multicomponent cluster expansion method. It predicts antiferromagnetic state in the alloy with high Mg content, instead of a mixture of antiferromagnetic and paramagnetic states, which was deduced previously from neutron diffraction results. The theoretically found intermediate antiferromagnetic ground states at Mg contents of x(Mg) = 0.25 and 0.75 exhibit very low neutron diffraction intensities, which leads to confusion with paramagnetic state. Our approach here reduced remarkably the computation time in searching the intermediate ground states as well as calculating the magnetic phase diagram.

  • 8. Lu, Song
    et al.
    Hu, Qing-Miao
    Johansson, Börje
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys2011In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 248, no 9, p. 2087-2090Article in journal (Refereed)
    Abstract [en]

    Using a first-principles quantum mechanical method, we calculated the (001) and (110) interfacial energies between the low temperature alpha and alpha' phases of Fe-Cr alloys as functions of chemical composition. Weshow that the interfacial energies and the interfacial energy anisotropy are highly composition dependent. In particular, the increasing interfacial energy anisotropy with decreasing compositional gap may induce different morphology of the decomposed phases for different compositions of the host alloys.

  • 9.
    Nilsson, Johan O.
    et al.
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden..
    Leetmaa, Mikael
    KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden..
    Wang, Baochang
    Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden.;Chalmers Univ Technol, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden..
    Zguns, Pjotrs A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.
    Pasti, Igor
    Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
    Sandell, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden.
    Modeling Kinetics of Water Adsorption on the Rutile TiO2 (110) Surface: Influence of Exchange-Correlation Functional2018In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 255, no 3, article id 1700344Article in journal (Refereed)
    Abstract [en]

    The accuracy of the theoretical description of materials properties in the framework of density functional theory (DFT) inherently depends on the exchange-correlation (XC) functional used in the calculations. Here we investigate the influence of the choice of a XC functional (PBE, RPBE, PW91, and PBE0) on the kinetics of the adsorption, diffusion and dissociation of water on the rutile TiO2(110) surface using a combined Kinetic Monte Carlo (KMC) - DFT approach, where the KMC simulations are based on the barriers for the aforementioned processes calculated with DFT. We also test how the adsorption energy of intact and dissociated water molecules changes when dispersion interactions are included into the calculations. We consider the beginning of the water layer formation varying coverage up to 0.2 monolayer (ML) at temperatures up to 180K. We demonstrate that the dynamics of the simulated water-titania system is extremely sensitive to the choice of the XC functional.

  • 10.
    Rudisch, Katharina
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Espinosa-Garcia, William F.
    Univ San Buenaventura Medellin, Fac Ingn, Grp Invest Modelamiento & Simulac Computac, Carrera 56C 51-110, Medellin, Colombia.
    Osorio-Guillen, Jorge M.
    Univ Antioquia UdeA, Inst Fis, Calle 70 52-21,Carrera 56C 51-110, Medellin, Colombia.
    Araujo, Carlos Moyses
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Platzer Björkman, Charlotte
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Scragg, Jonathan J.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Structural and Electronic Properties of Cu2MnSnS4 from Experiment and First-Principles Calculations2019In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 256, no 7, article id 1800743Article in journal (Refereed)
    Abstract [en]

    Cu2MnSnS4 shares several promising properties with the widely investigated Cu2ZnSnS4 for photovoltaic applications such as containing only earth abundant and non-toxic elements, and suitable absorption characteristics for absorber materials. Thin film Cu2MnSnS4 samples with various cation compositions are co-sputtered reactively followed by a high temperature anneal. Formation of Cu2MnSnS4 and co-existence of several secondary phases is verified by XRD and Raman. Our investigation of the crystal structure based on first-principles DFT confirms that stannite crystal structure is preferred over kesterite, although, further verification considering cation disorder is needed. The direct band gap of Cu2MnSnS4 is calculated as 1.52 eV (1.62 eV) for stannite (kesterite), which coincides with the range of the measured band gaps from spectrophotometry of 1.42-1.59 eV. After further annealing treatments below 240 degrees C, the absorption shows reversible changes: the band gap blue-shifts and the Urbach tail energy is reduced. It is concluded that, just like Cu2ZnSnS4, disorder also occurs in Cu2MnSnS4. The implications of our findings are discussed and related to the current understanding of cation disorder in Cu2ZnSnS4 and related compounds. Furthermore, for the first time first-principles DFT investigations are presented for the thiospinel Cu2MnSn3S8 which is observed experimentally as a secondary phase in Sn-rich Cu2MnSnS4 thin films.

  • 11.
    Scragg, Jonathan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Larsen, Jes
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Kumar, Mukesh
    Persson, Clas
    Sendler, Jan
    Siebentritt, Susanne
    Platzer-Björkman, Charlotte
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics.
    Cu–Zn disorder and band gap fluctuations in Cu2ZnSn(S,Se)4: Theoretical and experimental investigations2016In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 253, no 2, p. 247-254Article in journal (Refereed)
    Abstract [en]

    Cu2ZnSn(S,Se)4 (CZTS(e)) solar cells suffer from low-open-circuit voltages that have been blamed on the existence of band gap fluctuations, with different possible origins. In this paper, we show from both theoretical and experimental standpoints that disorder of Cu and Zn atoms is in all probability the primary cause of these fluctuations. First, quantification of Cu–Zn disorder in CZTS thin films is presented. The results indicate that disorder is prevalent in the majority of practical samples used for solar cells. Then, ab initio calculations for different arrangements and densities of disorder-induced [CuZn + ZnCu] defect pairs are presented and it is shown that spatial variations in band gap of the order of 200 meV can easily be caused by Cu–Zn disorder, which would cause large voltage losses in solar cells. Experiments using Raman spectroscopy and room temperature photoluminescence combined with in situ heat-treatments show that a shift in the energy of the dominant band-to-band recombination pathway correlates perfectly to the order-disorder transition, which clearly implicates Cu–Zn disorder as the cause of band gap fluctuations in CZTS. Our results suggest that elimination or passivation of Cu–Zn disorder could be very important for future improvements in the efficiency of CZTS(e)-based solar cells.

  • 12. Wang, Baochang
    et al.
    Nisar, Jawad
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Almeida, Cristiane Gomes
    Santos Mascarenhas, Artur Jose
    Silva, Luciana Almeida
    Francis David, Denis Gilbert
    Bargiela, Pascal
    Araujo, Carlos Moyses
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    da Silva, Antonio Ferreira
    Optical and electronic properties of nanosized BiTaO4 and BiNbO4 photocatalysts: Experiment and theory2014In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 251, no 5, p. 1034-1039Article in journal (Refereed)
    Abstract [en]

    Nanosized BiTaO4 and BiNbO4 were prepared by the citrate method. The electronic and optical properties of BiTaO4 and BiNbO4 have been investigated by means of photo-acoustic spectroscopy (PAS), X-ray photo-electron spectroscopy (XPS), and first-principles calculations based on density functional theory. The measured valence band (from XPS) of both materials agreed well with the theoretical findings. It was also found that the calculated optical properties such as dynamical dielectric function and optical absorption spectra are in good agreement with the experimental findings. According to the absorption spectra, the absorption edges of BiNbO4 and BiTaO4 are located at 370 and 330nm, respectively. Both phases have the ability to harvest UV light and relatively high surface area to volume ratio and can be used as UV/visible light-driven photocatalysts.

  • 13.
    Winell, Sofia
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Solid Earth Geology.
    Amcoff, Örjan
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Solid Earth Geology.
    Ericsson, Tore
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics III.
    Cation ordering in NiFe2-xCrxO4-spinels studied by Mössbauer spectroscopy in external fields2008In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 245, no 8, p. 1635-1640Article in journal (Refereed)
    Abstract [en]

    NiFe2-xCrxO4, 0 < ;= x < ;= 1.8, produced from appropriate oxides, has been studied using Mossbauer spectroscopy (MS) at low and ambient temperatures and in external fields up to 7 Tesla. X-ray diffraction (XRD) shows all samples to be single phase cubic spinels, where a(0) change in x, as a concave curve, with a minimum at around x=1. Analyses, based on Mossbauer spectra, show NiFe2-xCrxO4 to be a nearly perfect inverted spinel for x < ;= 0.6. However, for higher x-values the ordering is more complicated. It is shown that iron also populates the octahedral positions for x > ;= 0.8.

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