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
Journal TitlePhysical Review B
Volume87
Pages064305
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

The electronic structure, optical and x-ray absorption spectra, angle dependence of the cyclotronmasses and extremal cross sections of the Fermi surface, phonon spectra, electron-phonon Eliashberg and transport spectral functions, temperature dependence of electrical resistivity of the MB2 (M = Ti and Zr) diborides 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 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

URL<Go to ISI>://WOS:000315481300006
DOI10.1103/PhysRevB.87.064305