Physical properties of RbAu compound

被引：7

作者：

Aycibin, Murat ^{[1
]}

Dogan, Emel Kilit ^{[1
]}

Gulebaglan, Sinem E. ^{[1
]}

Secuk, M. Nurullah ^{[1
]}

Erdinc, Bahattin ^{[1
]}

Akkus, Harun ^{[1
]}

机构：

[1] Yuzuncu Yil Univ, Fac Sci, Dept Phys, TR-65080 Van, Turkey

来源：

COMPUTATIONAL CONDENSED MATTER | 2014年 / 1卷

关键词：

Electronic structure; Semiconductors; Thermo-dynamic properties; Optic properties; Ab initio calculations;

D O I：

10.1016/j.cocom.2014.10.004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this paper, we investigated electronic, optic, elastic, dynamic and thermodynamic properties of RbAu compound by density functional theory within the generalized gradient approximation. The calculated static value of real part of dielectric constant is 6.7. The calculated electronic band structure of RbAu shows that RbAu is a semiconductor with an indirect band gap of 0.36 eV. Besides, RbAu obeys mechanical stability and it demonstrates elastic anisotropy. 540K is classical limit for specific heat of RbAu. (C) 2014 The Authors. Published by Elsevier B.V.

引用

页码：32 / 37

页数：6

共 25 条

[1]

Andersen O. K., 1975, PHYS REV B, V12

[2]

Aroyo MI, 2011, BULG CHEM COMMUN, V43, P183

[3] The acoustical Gruneisen constants of solids [J].

Belomestnykh, VN .

TECHNICAL PHYSICS LETTERS, 2004, 30 (02) :91-93

[4] The electronic structure of alkali aurides. A four-component Dirac-Kohn-Sham study [J].

Belpassi, L ;

Tarantelli, F ;

Sgamellotti, A ;

Quiney, HM .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (13) :4543-4554

[5] CALCULATION OF BULK MODULI OF DIAMOND AND ZINCBLENDE SOLIDS [J].

COHEN, ML .

PHYSICAL REVIEW B, 1985, 32 (12) :7988-7991

[6] First-principles computation of material properties: the ABINIT software project [J].

Gonze, X ;

Beuken, JM ;

Caracas, R ;

Detraux, F ;

Fuchs, M ;

Rignanese, GM ;

Sindic, L ;

Verstraete, M ;

Zerah, G ;

Jollet, F ;

Torrent, M ;

Roy, A ;

Mikami, M ;

Ghosez, P ;

Raty, JY ;

Allan, DC .

COMPUTATIONAL MATERIALS SCIENCE, 2002, 25 (03) :478-492

[7] Chemical trends in gold alkali alloys: A density functional theory study on stability and charge transfer .1. Gold alkali alloys of the formula MAu [J].

Grosch, GH ;

Range, KJ .

JOURNAL OF ALLOYS AND COMPOUNDS, 1996, 233 (1-2) :30-38

[8] ELECTRONIC-STRUCTURE OF CSAU [J].

HASEGAWA, A ;

WATABE, M .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1977, 7 (01) :75-86

[9] The geometric structures, stabilities, and electronic properties of bimetallic Rb2Aun (n=1-10) clusters: A density functional theory study [J].

Hu, Yanfei ;

Kong, Fanjie ;

Wang, Sujuan ;

Yuan, Yuquan ;

Jin, Liangping .

JOURNAL OF MOLECULAR STRUCTURE, 2013, 1035 :165-173

[10] TRANSITION FROM SEMICONDUCTING TO METALLIC CHARACTERS IN GOLD-ALKALI METAL-ALLOYS [J].

HUANG, HM ;

LIU, TL .

PHYSICS LETTERS A, 1973, A 46 (04) :295-296

← 1 2 3 →