Three dimensional topological insulators of CuxAu1-xInTe2 alloys

被引：5

作者：

Taghizade, N. ^{[1
]}

Rashedi, G. ^{[1
]}

Nourbakhsh, Z. ^{[1
]}

Farahi, M. ^{[1
]}

机构：

[1] Univ Isfahan, Dept Phys, Esfahan 8174673441, Iran

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2014年 / 593卷

关键词：

CuInTe2; AuInTe2; Topological phase; Density functional theory; Band order under pressure; SINGLE DIRAC CONE; CU; CUINSE2;

D O I：

10.1016/j.jallcom.2014.01.064

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The topological band structure of the CuxAu1-xInTe2 alloys with (x = 0, 0.25, 0.5, 0.75, 1) have been studied by the first principles study in the framework of the density functional theory (DFT) using the generalized gradient approximation (GGA), modified Becke-Johnson (mBJ) and Engel-Vosko generalized gradient approximation (GGA_EV). Our studies show that the topological phase of CuxAu1-xInTe2 is sensitive to x and type of exchange correlation potentials. The inverted band order occurs with x < 0.25 for mBJ and x < 0.5 for GGA_EV and x > 1 for GGA in band structure. Moreover, the band order of the alloys has been investigated under hydrostatic pressure. The calculated results strength is fitted to several second order polynomial equations for each of approximation. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：235 / 241

页数：7

共 43 条

[11] A (4x2) reconstruction of CuInSe2 (001) studied by low-energy electron diffraction and soft X-ray photoemission spectroscopy -: art. no. 052102 [J].