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
收藏
页码：73 / 79
页数：7
相关论文
共 50 条
[21]   First principle calculation of the electronic structure and optical properties of Rh-doped Ru 2Si 3 semiconductors [J].
Cui, Dong-Meng ;
Jia, Rui ;
Xie, Quan ;
Zhao, Ke-Jie .
Faguang Xuebao/Chinese Journal of Luminescence, 2012, 33 (09) :960-965
[22]   Preparation, optical properties and first principle calculation of CsVO3 [J].
Luo, Jiaolian ;
Yang, Anqi ;
Xie, Zhenyu ;
Huang, Jing ;
Zuo, Xiaoling .
JOURNAL OF LUMINESCENCE, 2021, 229
[23]   Comparative first-principles calculations of electronic, optical and elastic anisotropy properties of CsXBr3 (X = Ca, Ge, Sn) crystals [J].
Brik, M. G. .
SOLID STATE COMMUNICATIONS, 2011, 151 (23) :1733-1738
[24]   Energetics, electronic and optical properties of X (X = Si, Ge, Sn, Pb) doped VO2(M) from first-principles calculations [J].
Chen, Lanli ;
Wang, Xiaofang ;
Wan, Dongyun ;
Cui, Yuanyuan ;
Liu, Bin ;
Shi, Siqi ;
Luo, Hongjie ;
Gao, Yanfeng .
JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 693 :211-220
[25]   Electronic and optical properties of Ti3AC2 (A=Sn, Ge, Si) MAX phases by first-principles calculations [J].
Ge, Jiahua ;
Qi, Huarong .
PHYSICA B-CONDENSED MATTER, 2025, 706
[26]   The first principle study: Electronic and optical properties in Bi2Se3 [J].
Tse, Geoffrey ;
Yu, Dapeng .
COMPUTATIONAL CONDENSED MATTER, 2015, 4 :59-63
[27]   Structural identification, electronic and optical properties of ZnSnO3: First principle calculations [J].
Gou, Huiyang ;
Gao, Faming ;
Zhang, Jingwu .
COMPUTATIONAL MATERIALS SCIENCE, 2010, 49 (03) :552-555
[28]   Electronic and optical properties of orthorhombic and hexagonal phases of CsMgH3: First-principles calculations [J].
An, Peng ;
Li, Yinwei ;
Xu, Ying ;
Cui, Tian ;
Wang, Hui ;
Li, Yan ;
Ma, Yanming ;
Zou, Guangtian .
PHYSICA B-CONDENSED MATTER, 2009, 404 (8-11) :1061-1069
[29]   Structural, elastic, electronic and optical properties of CsMCl3 (M=Zn, Cd) [J].
Hayatullah ;
Murtaza, G. ;
Khenata, R. ;
Mohammad, S. ;
Naeem, S. ;
Khalid, M. N. ;
Manzar, A. .
PHYSICA B-CONDENSED MATTER, 2013, 420 :15-23
[30]   Structural, Mechanical, Electronic, and Optical Properties of CsCdX3 (X = Cl, Br, and I): A Comparative Study Using First Principle Calculation [J].
Al Momin, Md. ;
Islam, Md. Rafiqul ;
Sarker, Md. Amran ;
Solayman, Md. ;
Sharme, Razia Khan ;
Islam, Md. Rasidul ;
Ahmad, Sohail .
ADVANCES IN CONDENSED MATTER PHYSICS, 2025, 2025 (01)
12345