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 MB2 (M=Ti and Zr) diborides were investigated from first principles using the full potential linear muffin-tin orbital method. 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.
@article{arxiv.1302.2144,
title = {Comparative study of the electronic structure, phonon spectra and electron-phonon interaction of ZrB2 and TiB2},
author = {S. M. Sichkar and V. N. Antonov and V. P. Antropov},
journal= {arXiv preprint arXiv:1302.2144},
year = {2015}
}
Comments
arXiv admin note: substantial text overlap with arXiv:1302.1960