Optical and electronic properties of orthorhombic and trigonal AXO3 (A=Cd, Zn; X=Sn, Ge): First principle calculation

被引：3

作者：

Ozisik, Haci ^{[1
]}

Simsek, Sevket ^{[2
]}

Deligoz, Engin ^{[3
]}

Mamedovd, Amirullah M. ^{[4
,5
]}

Ozbay, Ekmel ^{[4
]}

机构：

[1] Aksaray Univ, Fac Educ, Dept BOTE, Aksaray, Turkey

[2] Hakkari Univ, Fac Engn, Dept Mat Sci & Engn, Hakkari, Turkey

[3] Aksaray Univ, Fac Sci, Dept Phys, Aksaray, Turkey

[4] Bilkent Univ, Nanotechnol Res Ctr NANOTAM, Ankara, Turkey

[5] Baku State Univ, Int Sci Ctr, Baku, Azerbaijan

来源：

FERROELECTRICS | 2016年 / 498卷 / 01期

关键词：

Ab initio calculation; ABO(3); electronic structure; optical properties; TOTAL-ENERGY CALCULATIONS; HIGH-PRESSURE; PEROVSKITE; ZNSNO3; TEMPERATURE; CDGEO3;

D O I：

10.1080/00150193.2016.1168207

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic structure and optical properties of the CdXO3 and ZnXO3 (XGe, Sn) compounds have been investigated based on density functional theory. According to the predictive results, reveal that the CdXO3 and ZnXO3 would be candidates for a high performance lead free optical crystal, which will avoid the environmental toxicity problem of the lead-based materials.

引用

页码：73 / 79

页数：7

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