First-principles study of layered antiferromagnetic CuCrX2 (X = D S, Se and Te)

被引：24

作者：

Srivastava, Divya ^{[1
]}

Tewari, Girish C. ^{[1
]}

Karppinen, Maarit ^{[1
]}

Nieminen, R. M. ^{[2
,3
]}

机构：

[1] Aalto Univ, Dept Chem, FI-00076 Aalto, Finland

[2] Aalto Univ, COMP Ctr Excellence, FI-00076 Aalto, Finland

[3] Aalto Univ, Dept Appl Phys, FI-00076 Aalto, Finland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2013年 / 25卷 / 10期

基金：

芬兰科学院;

关键词：

GENERALIZED GRADIENT APPROXIMATION; THERMOELECTRIC PROPERTIES; PHYSICAL-PROPERTIES; INSULATOR; SULFIDES;

D O I：

10.1088/0953-8984/25/10/105504

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present detailed electronic band-structure calculations for antiferromagnetic chromium compounds, CuCrX2 (X = S, Se or Te), carried out using spin-polarized density functional theory within the generalized-gradient approximation (GGA). A narrow-band semiconductor-to-metal transition is observed upon replacement of S or Se by Te. The indirect bandgap is found at 0.58 eV and 0.157 eV for CuCrS2 and CuCrSe2, respectively. The results for our theoretical calculations are well in line with the electronic transport properties experimentally observed for CuCrS2 and CuCrSe2.

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页数：6

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