Change search
ReferencesLink to record
Permanent link

Direct link
Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study
Show others and affiliations
2007 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 101, no 12Article, review/survey (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 101, no 12
Keyword [en]
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
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-16744DOI: 10.1063/1.2747230ISI: 000247625700045ScopusID: 2-s2.0-34547275277OAI: diva2:334787
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Johansson, Börje
By organisation
Applied Material Physics
In the same journal
Journal of Applied Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 24 hits
ReferencesLink to record
Permanent link

Direct link