An Ab-initio DFT study Of Electronic Structure Of SrMO3 Perovskites (M= Rh and Ru)

被引：0

作者：

Daga, Avinash ^{[1
]}

Sharma, Smita ^{[1
]}

Sharma, K. S. ^{[2
]}

机构：

[1] Govt Dungar Coll, Bikaner 334003, Rajasthan, India

[2] IIS Univ, Jaipur 302020, Rajasthan, India

来源：

PROCEEDING OF INTERNATIONAL CONFERENCE ON RECENT TRENDS IN APPLIED PHYSICS & MATERIAL SCIENCE (RAM 2013) | 2013年 / 1536卷

关键词：

Ab-initio method; perovskite; LDA approximation; GGA approximation; ABINIT; SUPERCONDUCTIVITY;

D O I：

10.1063/1.4810608

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab-initio band structure calculations in the local density approximations (LDA) as well as in the generalized gradient approximations (GGA) have been used to determine the electronic structure of SrMO3 where M stands for Rh and Ru. Occurrence of negligible or no band gap proves them to be metallic. Band structures are found to compare well with the available data in the literature showing the relevance of this approach. ABINIT computer code has been used to carry out all the calculations.

引用

页码：1077 / +

页数：2

共 5 条

[1]

Di Xiao, 2011, NATURE COMMUNICATION, V2, P1602

[2] SUPERCONDUCTIVITY IN A LAYERED PEROVSKITE WITHOUT COPPER [J].