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Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2 and TiB2

TitleComparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2 and TiB2
Publication TypeJournal Article
Year of Publication2013
AuthorsSichkar, SM, Antonov, VN, Antropov, VP
JournalPhysical Review B
Volume87
Pagination064305
Date Published02
Type of ArticleArticle
ISBN Number1098-0121
Accession NumberWOS:000315481300006
Keywordsab-initio, band-structure, density-of-states, magnesium diboride, optical-properties, superconducting properties, thermodynamic properties, transition-metal diborides, x-ray-absorption, zirconium diboride
Abstract

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 optical and x-ray absorption spectra, phonon spectra, electron-phonon spectral functions, electrical resistivity, cyclotron masses, and extremal cross sections of the Fermi surface was achieved. DOI: 10.1103/PhysRevB.87.064305

DOI10.1103/PhysRevB.87.064305
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Exploratory Theory