The DOI matches its Crossref record; 48 of the 48 references it cites were found in a registry or an index.
Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study
Abstract
Lattice dynamics of body-centered cubic (bcc) Vb-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.
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Phonon and electron contributions to the thermal conductivity of VNx epitaxial layers
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Superconductivity and Fermi-surface nesting in the candidate Dirac semimetal NbC
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Metadata
- Authors
- Isaev, E. I., Simak, S. I., Abrikosov, I. A., Ahuja, R., Vekilov, Y. K., Katsnelson, M. I., Lichtenstein, A. I., & Johansson, B.
- Venue
- Journal of Applied Physics
- Publisher
- AIP Publishing
- Published
- 2007-06-15
- Volume
- 101
- Issue
- 12
- ISSN
- 0021-8979 (ISSN-L)
- 1089-7550
- OpenAlex
- W2170078525
- Cited by
- 367
- References
- 48
- FWCI
- 13.87
- Type
- journal article
- Language
- en
- Open access
- closed
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- Isaev, E. I., Simak, S. I., Abrikosov, I. A., Ahuja, R., Vekilov, Y. K., Katsnelson, M. I., Lichtenstein, A. I., & Johansson, B. (2007). Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study. Journal of Applied Physics. https://doi.org/10.1063/1.2747230
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