DFT study of Ag and La codoped BaTiO3

被引:26
作者
Maldonado, Frank [1 ]
Stashans, Arvids [1 ]
机构
[1] Univ Tecn Particular Loja, Grp Fisicoquim Mat, Apartado 11-01-608, Loja, Ecuador
关键词
BaTiO3; DFT plus U; Density of states; n-type conductivity; TOTAL-ENERGY CALCULATIONS; ELECTRICAL-PROPERTIES; DIELECTRIC-PROPERTIES; OPTICAL-PROPERTIES; HOLE POLARONS; CERAMICS; DEFECTS; SPECTRA; OXIDE;
D O I
10.1016/j.jpcs.2016.11.016
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Density functional theory and generalized gradient approximation including a Hubbard-like term was used in the present work to analyse structure as well as electronic and electrical properties of Ag and La codoped BaTiO3 material. Intrinsic oxygen vacancy defect has been taken into consideration throughout the calculations. Results on atomic shifts indicate the significance of Coulomb electrostatic interaction in finding equilibrium state of the system. It is shown that the n-type electrical conductivity should be expected as a result of codoping. Computed concentrations of free-carriers manifest the advantage of codoping procedure compared to the single impurity doping in the BaTiO3 crystal. It is also shown that oxygen vacancy alone can produce the n-type conductivity.
引用
收藏
页码:136 / 141
页数:6
相关论文
共 54 条
[1]   Electronic structures of silver oxides [J].
Allen, Jeremy P. ;
Scanlon, David O. ;
Watson, Graeme W. .
PHYSICAL REVIEW B, 2011, 84 (11)
[2]  
[Anonymous], VIRT NANOLAB VERS 20
[3]  
Bader R. F., 1990, INT SERIES MONOGRAPH, V22
[4]   RESISTIVITY ANOMALY IN SEMICONDUCTING BATIO3 [J].
BRAHMECHA, BG ;
SINHA, KP .
JAPANESE JOURNAL OF APPLIED PHYSICS, 1971, 10 (04) :496-+
[5]   ELECTRON DIFFERENCE DENSITY AND VIBRATION TENSORS IN SRTIO3 [J].
BUTTNER, RH ;
MASLEN, EN .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1992, 48 :639-644
[6]   Nonlinear dielectric properties of Ba1-xSrxTiO3 ceramics [J].
Curecheriu, Lavinia Petronela ;
Mitoseriu, Liliana ;
Ianculescu, Adelina .
JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 482 (1-2) :1-4
[7]   Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].
Dudarev, SL ;
Botton, GA ;
Savrasov, SY ;
Humphreys, CJ ;
Sutton, AP .
PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509
[8]   DFT+U study of the oxide-ion conductor pentalanthanum hexamolybdenum henicosaoxide [J].
Goumri-Said, Souraya ;
Kanoun, Mohammed Benali .
JOURNAL OF SOLID STATE CHEMISTRY, 2013, 197 :304-311
[9]  
Hao S., 2011, INT J INORG CHEM, V2011
[10]   Effects of Ag-La codoping on structure and electrical properties of BaTiO3 powder [J].
Hao, Sue ;
Li, Jialong ;
Wang, Wei ;
Fu, Dongsheng ;
Wang, Chunyan ;
Shang, Qingyan .
RESEARCH ON CHEMICAL INTERMEDIATES, 2013, 39 (06) :2705-2713