Ab Initio Study on Electronic Structure of ZrB12 under High Hydrostatic Pressure

TL;DR

This study uses ab initio calculations to analyze how high hydrostatic pressure affects the electronic structure and bonding characteristics of ZrB12, revealing changes in density of states and covalent interactions.

Contribution

It provides a detailed first-principles analysis of ZrB12's electronic structure under pressure, highlighting bonding features and electronic property variations.

Findings

Lattice constants and bulk modulus agree with experimental data.

Strong covalent B-B bonds and weak Zr-B bonds identified.

Density of states at the Fermi level decreases with pressure.

Abstract

Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with the available experimental values. A detailed study of the electronic structure and the charge-density redistribution reveals the features of strong covalent B-B and weak covalent Zr-B bondings in ZrB12. The states at the Fermi level mainly come from the $\sigma$-$p_{y}$ and $\pi$-$p_{z}$ orbitals of boron atoms, which are slightly hybridized with the $t_{2g}$-$d_{xz}$ and $t_{2g}$-$d_{yz}$ orbitals of Zr atoms. As the increased hydrostatic pressure on ZrB12, the total density of states at the Fermi level decreases.