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) |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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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. |
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ISSN: | 1098-0121 1550-235X |