First principle calculation of structural, electronic and elastic properties of rare earth nitride

被引：4

作者：

Bhardwaj, Purvee ^{[1
]}

Singh, Sadhna ^{[1
]}

机构：

[1] Barkatullah Univ, Dept Phys, High Pressure Res Lab, Bhopal 462026, India

来源：

MATERIALS SCIENCE-POLAND | 2016年 / 34卷 / 04期

关键词：

nitride; electronic properties; band structure; elastic properties; CERIUM; CEN; COMPRESSIBILITY;

D O I：

10.1515/msp-2016-0123

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present paper. The ground state properties, such as lattice constant (a(0)), bulk modulus (B) and its pressure derivative (B') are reported. These results show good agreement with the experimental and other theoretical results. Besides, we have studied the Murnaghan's equation of state, and used it to fit the theoretical electronic ground state energy and obtain thermodynamic quantities such as the bulk modulus. Furthermore the electronic band structure, total density of states and partial density of states of CeN are also discussed.

引用

页码：715 / 720

页数：6

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