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Stacking fault energetics of alpha- and gamma-cerium investigated with ab initio calculations
KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy. Los Alamos Natl Lab, POB 1663,Bikini Atoll Rd, Los Alamos, NM 87545 USA.
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2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 9, 094103Article in journal (Refereed) Published
Resource type
Text
Abstract [en]

At ambient pressure the element cerium shows a metastable (t(1/2) similar to 40 years) double-hexagonal close-packed beta phase that is positioned between two cubic phases, gamma and alpha. With modest pressure the beta phase can be suppressed, and a volume contraction (17%) occurs between the gamma and the alpha phases as the temperature is varied. This phenomenon has been linked to subtle alterations in the 4f band. In order to rationalize the presence of the metastable beta phase, and its position in the phase diagram, we have computed the stacking fault formation energies of the cubic phases of cerium using an axial interaction model. This model links the total energy differences between hexagonal closed-packed stacking sequences and stacking fault energetics. Total energies are calculated by density functional theory and by dynamical mean-field theory merged with density functional theory. It is found that there is a large difference in the stacking fault energies between the alpha and the gamma phase. The beta-phase energy is nearly degenerate with the gamma phase, consistent with previous third-law calorimetry results, and dislocation dynamics explain the pressure and temperature hysteretic effects.

Place, publisher, year, edition, pages
2016. Vol. 93, no 9, 094103
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-283302DOI: 10.1103/PhysRevB.93.094103ISI: 000372400100001OAI: oai:DiVA.org:uu-283302DiVA: diva2:918923
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research Knut and Alice Wallenberg Foundation
Available from: 2016-04-12 Created: 2016-04-12 Last updated: 2016-11-29Bibliographically approved
In thesis
1. Theoretical methods for the electronic structure and magnetism of strongly correlated materials
Open this publication in new window or tab >>Theoretical methods for the electronic structure and magnetism of strongly correlated materials
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this work we study the interesting physics of the rare earths, and the microscopic state after ultrafast magnetization dynamics in iron. Moreover, this work covers the development, examination and application of several methods used in solid state physics. The first and the last part are related to strongly correlated electrons. The second part is related to the field of ultrafast magnetization dynamics.

In the first part we apply density functional theory plus dynamical mean field theory within the Hubbard I approximation to describe the interesting physics of the rare-earth metals. These elements are characterized by the localized nature of the 4f electrons and the itinerant character of the other valence electrons. We calculate a wide range of properties of the rare-earth metals and find a good correspondence with experimental data. We argue that this theory can be the basis of future investigations addressing rare-earth based materials in general.

In the second part of this thesis we develop a model, based on statistical arguments, to predict the microscopic state after ultrafast magnetization dynamics in iron. We predict that the microscopic state after ultrafast demagnetization is qualitatively different from the state after ultrafast increase of magnetization. This prediction is supported by previously published spectra obtained in magneto-optical experiments. Our model makes it possible to compare the measured data to results that are calculated from microscopic properties. We also investigate the relation between the magnetic asymmetry and the magnetization.

In the last part of this work we examine several methods of analytic continuation that are used in many-body physics to obtain physical quantities on real energies from either imaginary time or Matsubara frequency data. In particular, we improve the Padé approximant method of analytic continuation. We compare the reliability and performance of this and other methods for both one and two-particle Green's functions. We also investigate the advantages of implementing a method of analytic continuation based on stochastic sampling on a graphics processing unit (GPU).

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2017. 109 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1461
Keyword
dynamical mean field theory (DMFT), Hubbard I approximation, strongly correlated systems, rare earths, lanthanides, photoemission spectra, ultrafast magnetization dynamics, analytic continuation, Padé approximant method, two-particle Green's functions, linear muffin tin orbitals (LMTO), density functional theory (DFT), cerium, stacking fault energy.
National Category
Natural Sciences Physical Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-308699 (URN)978-91-554-9770-5 (ISBN)
Public defence
2017-02-03, Ång/10132, Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (English)
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Supervisors
Available from: 2017-01-12 Created: 2016-11-29 Last updated: 2017-01-17

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Di Marco, IgorLocht, Inka L. M.Vitos, Levente

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