Structural and Electronic Properties of HfN: ab initio calculation

Abstract

The structural and electronic properties of HfN from an electronic structure calculation have been presented.  The calculation is performed using self-consistent tight binding linear muffin tin orbital (TB-LMTO) method within the local density approximation (LDA).     The calculated equilibrium structural parameters are in good agreement with the available experimental results.  It is found that this compound shows metallic behavior under ambient condition.  The electronic structures of HfN in B₁ phase are investigated.  It is found that HfN have strong metallization and the hybridizations of atoms in B₁ phase.

Keywords: Bulk modulus, band structure, density of states.