The study of electronic structure and optical properties of Ba2MnWO6 within density functional theory

被引:0
作者
Nguyen, Thi Thu Ha [1 ]
Sahakyan, Mane [2 ]
Tran, Vinh Hung [2 ]
机构
[1] Pedag Univ Krakow, PL-30084 Krakow, Poland
[2] Polish Acad Sci, Inst Low Temp & Struct Res, PL-50422 Wroclaw, Poland
关键词
double perovskite oxides; electronic properties; optical properties; density functional theory; BAND-STRUCTURE; PEROVSKITE;
D O I
10.1063/10.0017260
中图分类号
O59 [应用物理学];
学科分类号
摘要
Based on density functional theory, the electronic and optical properties of double perovskites Ba2MnWO6 were studied using the generalized gradient approximation. We have looked into four magnetic configurations, such as collinear antiferromagnetic AF-1, AF-2 and noncollinear antiferromagnetic AF-NC1, AF-NC2 structures. The obtained results show that the valence band maximum is mainly dominated by Mn-3d orbitals, while the conduction band minimum is mainly composed of W-5d orbitals. In addition, Ba2MnWO6 is shown as an indirect band gap semiconductor. The gap between two main t(2g,up arrow) and e(2g,up arrow) manifolds of Mn-3d states, located at about 1.9 and 1 eV below Fermi level, is initiated as consequence of splitting in crystal field. From calculated optical results, Ba2MnWO6 indicates excellent light absorption in the ultraviolet range. Consequently, this material promises potential optical applications, such as solar cell functional in ultraviolet light.
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收藏
页码:274 / 281
页数:8
相关论文
共 29 条
[1]   BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].
ANISIMOV, VI ;
ZAANEN, J ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1991, 44 (03) :943-954
[2]   Synthesis, crystal structure, and magnetic characterization of the double perovskite Ba2MnWO6 [J].
Azad, AK ;
Ivanov, SA ;
Eriksson, SG ;
Eriksen, J ;
Rundlöf, H ;
Mathieu, R ;
Svedlindh, P .
MATERIALS RESEARCH BULLETIN, 2001, 36 (12) :2215-2228
[3]   Caloric Effects in Perovskite Oxides [J].
Barman, Abhisikta ;
Kar-Narayan, Sohini ;
Mukherjee, Devajyoti .
ADVANCED MATERIALS INTERFACES, 2019, 6 (15)
[5]   Electronic structures of double perovskites Ba2MnMO6 (M = W and Re) from first-principles studies [J].
Cheng, J. ;
Yang, Z. Q. .
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (06) :1151-1158
[6]  
Fadla MA, 2020, J ALLOY COMPD, V832
[7]   Electronic energy band structure of the double perovskite Ba2MnWO6 [J].
Fujioka, Yukari ;
Frantti, Johannes ;
Nieminen, Risto M. .
JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 112 (22) :6742-6746
[8]   Highly stable, phase pure Cs2AgBiBr6 double perovskite thin films for optoelectronic applications [J].
Greul, Enrico ;
Petrus, Michiel L. ;
Binek, Andreas ;
Docampo, Pablo ;
Bein, Thomas .
JOURNAL OF MATERIALS CHEMISTRY A, 2017, 5 (37) :19972-19981
[9]  
Grundmann M., 2010, PHYS SEMICONDUCTORS, V11, p3.1
[10]   Band structure diagram paths based on crystallography [J].
Hinuma, Yoyo ;
Pizzi, Giovanni ;
Kumagai, Yu ;
Oba, Fumiyasu ;
Tanaka, Isao .
COMPUTATIONAL MATERIALS SCIENCE, 2017, 128 :140-184