Electronic structure, phonon spectra and electron-phonon interaction in HfB2

TL;DR

This study uses first-principles calculations to analyze the electronic structure, phonon spectra, and electron-phonon interactions in HfB2, providing insights into its physical properties and matching experimental data.

Contribution

It presents a comprehensive first-principles investigation of HfB2's electronic and phononic properties, including electron-phonon interactions, with good agreement to experiments.

Findings

Good agreement with experimental electron-phonon spectral functions

Accurate prediction of electrical resistivity behavior

Detailed characterization of Fermi surface and phonon spectra

Abstract

The electronic structure, Fermi surface, 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 HfB2 diboride 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 electron-phonon spectral functions, electrical resistivity, cyclotron masses and extremal cross sections of the Fermi surface was achieved.