scholarly journals Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

2020 ◽  
Vol 7 (1) ◽  
pp. 016311
Author(s):  
Anu ◽  
Anurag Srivastava ◽  
Mohd Shahid Khan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Metal Complexes ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

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