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 the β- ZrNCl compound, based on the Density Functional Theory and the solution of the 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 the bonds. By increasing the pressure, the amount of decrease in "c" constant is 1.3 more than of "a" constant and the reason is that β-ZrNCl is an anistropical structure. Since the 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 the partial density of state, it is identified that the Nitrogen atom plays an important role in β- ZrNCl properties and the electrons of "P" orbital in the "N" atoms are very effective. The calculations have a good correlation with the experimental results.