Density functional theory studies of structural, electronic and optical properties of cubic 3d-transition metal nitrides

2021 ◽  
Vol 137 ◽  
pp. 107272
Author(s):  
B.O. Mnisi ◽  
E.M. Benecha ◽  
M.M. Tibane
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Functional Theory ◽  
Electronic And Optical Properties

Theoretical study on the structural, electronic and physical properties of layered alkaline-earth-group-4 transition-metal nitrides AEMN2

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31981-31987 ◽  
Author(s):  
Esther Orisakwe ◽  
Bruno Fontaine ◽  
Duncan H. Gregory ◽  
Régis Gautier ◽  
Jean-François Halet
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Functional Theory ◽  
Group 4 ◽  
Structural And Electronic Properties

Thermodynamic, structural, and electronic properties of the layered ternary nitrides AEMN2 (AE = alkaline-earth; M = group 4 transition metal) both with the KCoO2 and α-NaFeO2 structure-types are examined within density-functional theory.

Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping

RSC Advances ◽  
2016 ◽  
Vol 6 (13) ◽  
pp. 10919-10929 ◽  
Author(s):  
Long-Juan Kong ◽  
Guang-Hua Liu ◽  
Yu-Jun Zhang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Co Doping ◽  
Co Doped

The electronic and optical properties of phosphorene co-doped with vanadium and non-metallic atoms (B, C, N and O) are investigated by employing first-principles calculations based on density functional theory.

scholarly journals Structural, elastic, vibrational, electronic and optical properties of SmFeO3 using density functional theory

2021 ◽  
pp. 413061
Author(s):  
Shahran Ahmed ◽  
Sadiq Shahriyar Nishat ◽  
Alamgir Kabir ◽  
A.K.M. Sarwar Hossain Faysal ◽  
Tarique Hasan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties

A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

2019 ◽  
Vol 43 (24) ◽  
pp. 9453-9457 ◽  
Author(s):  
Diwen Liu ◽  
Huijuan Jing ◽  
Rongjian Sa ◽  
Kechen Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cells ◽  
Comparative Study ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

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