Theoretical investigation of the electronic structure and structural phase stability of CeGa2 under pressure

2005 ◽  
Vol 355 (1-4) ◽  
pp. 59-63 ◽  
Author(s):  
M. Rajagopalan ◽  
N.V. Chandra Shekar ◽  
P.Ch. Sahu
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
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.

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

Theoretical Investigation of Phase Stability in Ti-V and Ti-Cr Substitutional Alloys

1990 ◽  
Vol 186 ◽  
Author(s):  
M. Sluiter ◽  
P.E.A. Turchi
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Phase Diagrams ◽  
Theoretical Investigation ◽  
Phase Stability ◽  
Effective Pair ◽  
Structure Description ◽  
Substitutional Alloys ◽  
Pair Interactions

AbstractThe phase stability of Ti-V and Ti-Cr alloys is examined within the context of an electronic structure description. Energies of mixing, effective pair interactions, and phase diagrams are computed and compared to available experimental data. A metastable distorted B2 type of structure is predicted in near equiatomic Ti-Cr.

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

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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