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

TL;DR

This study uses first-principles calculations to compare the electronic structure, phonon spectra, and electron-phonon interactions of ZrB2 and TiB2, providing insights into their physical properties.

Contribution

It presents a comprehensive first-principles analysis of ZrB2 and TiB2, including electronic, phononic, and electron-phonon interactions, with results aligning well with experimental data.

Findings

Good agreement with experimental optical and x-ray spectra

Accurate modeling of phonon spectra and electron-phonon interactions

Insights into electrical resistivity and Fermi surface properties

Abstract

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.