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Phonon related prop...
Phonon related properties of transition metals, their carbides, and nitrides : A first-principles study
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- Isaev, E. I. (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group,Moscow State Institute of Steel and Alloys Technological University, Moscow
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- Simak, Sergey, 1967- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Abrikosov, Igor, 1965- (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik,Universitaet, Hamburg
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- Ahuja, Rajeev (author)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Vekilov, Yu Kh (author)
- Moscow State Institute of Steel and Alloys Technological University, Moscow
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- Katsnelson, M. I. (author)
- Radboud University of Nujmegen, The Netherlands
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Lichtenstein, A. I. (author)
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- Johansson, Börje (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Fysiska institutionen,Condensed Matter Theory Group,KTH, och Uppsala universitet
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(creator_code:org_t)
- AIP Publishing, 2007
- 2007
- English.
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In: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 101:12
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Abstract
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- Lattice dynamics of body-centered cubic (bcc) V-b-VIb group transition metals (TM), and B1-type monocarbides and mononitrides of IIIb-VIb transition metals are studied by means of first-principles density functional perturbation theory, ultra soft pseudopotentials, and generalized gradient approximation to the exchange-correlation functional. Ground state parameters of transition metals and their compounds are correctly reproduced with the generated ultrasoft pseudopotentials. The calculated phonon spectra of the bcc metals are in excellent agreement with results of inelastic neutron scattering experiments. We show that the superconductivity of transition metal carbides (TMC) and transition metal nitrides (TMN) is related to peculiarities of the phonon spectra, and the anomalies of the spectra are connected to the number of valence electrons in crystals. The calculated electron-phonon interaction constants for TM, TMC, and TMN are in excellent agreement with experimentally determined values. Phonon spectra for a number of monocarbides and mononitrides of transition metals within the cubic NaCl- and hexagonal WC-type structures are predicted. Ideal stoichiometric B1 crystals of ScC, YC, and VC are predicted to be dynamically stable and superconducting materials. We also conclude that YN is a semiconductor.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- high-temperature superconductivity
- strong-coupled superconductors
- 1st principles calculations
- band-structure calculations
- linear-response theory
- ab-initio calculations
- nacl-type structure
- lattice-dynamics
- electronic-structure
- elastic-constants
- Physics
- Fysik
- NATURAL SCIENCES
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- ref (subject category)
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- By the author/editor
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Isaev, E. I.
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Simak, Sergey, 1 ...
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Abrikosov, Igor, ...
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Ahuja, Rajeev
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Vekilov, Yu Kh
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Katsnelson, M. I ...
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show more...
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Lichtenstein, A. ...
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Johansson, Börje
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
- Articles in the publication
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Journal of Appli ...
- By the university
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Royal Institute of Technology
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Uppsala University
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Linköping University