Ab initio calculation of structural, electronic and optical properties of Hg(IO3)2

被引：6

作者：

Lagoun, Brahim ^{[1
,2
]}

Bentria, Bachir ^{[1
]}

Lefkaier, Ibn Khaldoun ^{[1
]}

机构：

[1] Univ Amar Telidji Laghouat, Phys Mat Lab, Laghouat 03000, Algeria

[2] Univ AB Belkaid Tlemcen, Fac Sci, Sch Phys, Tilimsen 13000, Algeria

来源：

PHYSICA B-CONDENSED MATTER | 2014年 / 433卷

关键词：

DFT; FP-LAPW; Electronic structure; Optical properties; Mercury iodate; INFRARED NONLINEAR OPTICS; TRANSITION-METAL IODATES; 2ND-HARMONIC GENERATION; CRYSTAL-STRUCTURE; POLAR MATERIAL; LONE-PAIR; CATIONS; OXIDES; STEREOCHEMISTRY; TRANSPARENCY;

D O I：

10.1016/j.physb.2013.10.034

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Full potential linearized augmented plane wave calculations were performed for the Hg(IO3)(2) compound in order to investigate the structural, electronic and optical properties. The calculated lattice constants, bulk modulus and first order pressure derivative of the bulk modulus are reported. The electronic structure indicate that Hg(IO3)(2) has a direct band gap of 2.61 eV. The imaginary part of the dielectric Functions is calculated and the contributions of various transitions peaks were analyzed. Furthermore, the other optical properties have been investigated. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：117 / 121

页数：5

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