Calculation of Lattice Parameters and Energy Band Structure and Density of States the β-ZrNCl with Ab Initio

Abstract

In this article we will compute structural parameters, band structure and density of state for β- ZrNCl compound, based on Density Functional Theory and solution of Kouhan-Sham equations. The calculations have been done through PWscf software. In this study, soft pseudopotentials have been used for this compound. The volume of β-ZrNCl unit cell decreases by increase of pressure. The pressure may cause different effects from various directions on bonds. By increasing pressure, amount of decrease in c constant is 1.3 more than of constant and reason is that β-ZrNCl is an anistropical structure. Since compressibility is low, it can be said this compound is very hard. The band structure shows that this compound is a semiconductor with an indirect bandgap of 2.75 eV. By partial density of state, it is identified that Nitrogen atom plays an important role in β- ZrNCl properties and electrons of P orbital in the N atoms are very effective. The calculations have a good correlation with experimental results.