Theoretical Investigations on Electronic Structure, Structural Phase Stability and Optical Properties of Strontium Double Perovskites: Sr2AMoO6 (A=Mg, Zn)

2016 ◽  
Vol 3 (10) ◽  
pp. 4242-4248 ◽  
Author(s):  
B. Rameshe ◽  
T. Gnanapoongothai ◽  
K. Shanmugapriya ◽  
R. Murugan ◽  
B. Palanivel
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Phase Stability ◽  
Structural Phase ◽  
Double Perovskites ◽  
Theoretical Investigations

Electronic structure and structural phase stability of CuAlX2 (X=S, Se, Te) under pressure

2006 ◽  
Vol 67 (4) ◽  
pp. 669-674 ◽  
Author(s):  
Venkatachalam Jayalakshmi ◽  
Subramanian Davapriya ◽  
Ramaswamy Murugan ◽  
Balan Palanivel
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Structural Phase

scholarly journals Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K2SnX6 (X = I, Br, Cl)

RSC Advances ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 201-209 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Jun Yu ◽  
Yun-Hyok Kye
Keyword(s):  
Optical Properties ◽  
Phase Stability ◽  
Computational Prediction ◽  
Double Perovskites ◽  
Band Structures ◽  
Electronic And Optical Properties

HSE + SOC were used to calculate the band structures of the cubic, tetragonal, and monoclinic phases of the double perovskites K2SnX6 (X = I, Br, Cl).

First principle study on electronic structure, structural phase stability, optical and vibrational properties of Ba2ScMO6 (M = Nb, Ta)

2016 ◽  
Vol 30 (01) ◽  
pp. 1550246 ◽  
Author(s):  
Balasubramaniam Rameshe ◽  
Ramaswamy Murugan ◽  
Balan Palanivel
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Ground State ◽  
Ambient Pressure ◽  
Structural Phase ◽  
Perovskite Oxide ◽  
Optical Absorption Coefficient ◽  
Vibrational Properties ◽  
First Principle ◽  
Electronic Band

First principle calculations are performed to investigate the electronic structure, structural phase stability, optical and vibrational properties of double perovskite oxide semiconductors namely Ba2ScMO6 (M = Nb, Ta) in the cubic symmetry using WIEN2k. In order to study the ground state properties of these compounds, the total energies are calculated as a function of reduced volumes and fitted with Brich Murnaghan equation. The estimated ground state parameters are comparable with the available experimental data. Calculations of electronic band structure on these compounds reveal that both Ba2ScNbO6 and Ba2ScTaO6 exhibit a semiconducting behavior with a direct energy gap of 2.78 and 3.15 eV, respectively. To explore the optical transitions in these compounds, the real and imaginary parts of the dielectric function, refractive index, extinction coefficient, reflectivity, optical absorption coefficient, real part of optical conductivity and the energy-loss function are calculated at ambient pressure and analyzed. The collective Raman active modes of the atoms of these materials are also calculated in order to understand the structural stability of these compounds.

Effects of octahedral tilting on the electronic structure and optical properties of d0 double perovskites A2ScSbO6 (A=Sr,Ca)

2017 ◽  
Vol 705 ◽  
pp. 497-506 ◽  
Author(s):  
Rajyavardhan Ray ◽  
A.K. Himanshu ◽  
Pintu Sen ◽  
Uday Kumar ◽  
Manuel Richter ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Double Perovskites ◽  
Octahedral Tilting

scholarly journals First-Principles Investigation of Phase Stability, Electronic Structure and Optical Properties of MgZnO Monolayer

Materials ◽  
2016 ◽  
Vol 9 (11) ◽  
pp. 877 ◽  
Author(s):  
Changlong Tan ◽  
Dan Sun ◽  
Xiaohua Tian ◽  
Yuewu Huang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Phase Stability ◽  
First Principles
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