Structural and Electronic Properties of TiX (X=N, As) in Rock Salt and Zinc Blende Phase: A DFT Study

被引：0
|
作者：
Verma, U. P. [1 ]
Nayak, V. [1 ]
机构：
[1] Jiwaji Univ, Sch Studies Phy, Gwalior 474011, India
来源：
DAE SOLID STATE PHYSICS SYMPOSIUM 2015 | 2016年 / 1731卷
关键词：
Transition metal compounds; Band structure; Density functional theory; Muffin-tin radius; TRANSITION-METAL NITRIDES; MAGNETIC-PROPERTIES; TAN; VN;
D O I：
10.1063/1.4947966
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.
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页数：3
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