Electronic structure, phonon spectra and electron-phonon interaction in ScB2

TitleElectronic structure, phonon spectra and electron-phonon interaction in ScB2
Publication TypeJournal Article
Year of Publication2013
AuthorsSichkar SM, Antonov VN
Journal TitleLow Temperature Physics
Volume39
Pages595-601
Date Published07
Type of ArticleArticle
ISBN Number1063-777X
Accession NumberWOS:000322544300004
Keywords1st-principles calculations, alb2 structure, hfb2, high-pressure, magnetic-properties, prediction, principles, superconductivity, transition-metal diborides, zrb2
Abstract

The electronic structure, Fermi surface, angle dependence of the cyclotron masses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of electrical resistivity of the ScB2 diboride were investigated from first principles using the fully relativistic and full potential linear muffin-tin orbital methods. The calculations of the dynamic matrix were carried out within the framework of the linear response theory. A good agreement with experimental data of electron-phonon spectral functions, electrical resistivity, cyclotron masses and extremal cross sections of the Fermi surface was achieved. (C) 2013 AIP Publishing LLC.

URL<Go to ISI>://WOS:000322544300004
DOI10.1063/1.4816117