Electronic structure and structural phase stability in BaS, BaSe, and BaTe

1994 ◽  
Vol 50 (17) ◽  
pp. 12318-12325 ◽  
Author(s):  
G. Kalpana ◽  
B. Palanivel ◽  
M. Rajagopalan
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Structural Phase

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

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.

Correct Structural Phase Stability of FeS2, TiO2, and MnO2 from a Semilocal Density Functional

2021 ◽  
Vol 125 (7) ◽  
pp. 4284-4291
Author(s):  
Bikash Patra ◽  
Subrata Jana ◽  
Lucian A. Constantin ◽  
Prasanjit Samal
Keyword(s):  
Phase Stability ◽  
Density Functional ◽  
Structural Phase

First principle study on phase stability and electronic structure of YCu

2007 ◽  
Vol 368 (6) ◽  
pp. 495-498 ◽  
Author(s):  
Y.J. Shi ◽  
Y.L. Du ◽  
G. Chen ◽  
G.L. Chen
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principle

Electronic Structure and Phase Stability of PdPt Nanoparticles

2016 ◽  
Vol 7 (5) ◽  
pp. 736-740 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Michihisa Koyama
Keyword(s):  
Electronic Structure ◽  
Phase Stability
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