Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB sub(2) and TiB sub(2)

The electronic structure, optical and x-ray absorption spectra, 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 MB sub(2) (M...

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-02, Vol.87 (6)
Hauptverfasser: Sichkar, S M, Antonov, V N, Antropov, V P
Format: Artikel
Sprache:eng
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Zusammenfassung:The electronic structure, optical and x-ray absorption spectra, 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 MB sub(2) (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.
ISSN:1098-0121
1550-235X