Electronic structure and ground state properties of A4[Cu4O4] (A=Li, Na, K and Rb): A first principle study

2012 ◽  
Author(s):  
R. Umamaheswari ◽  
M. Yogeswari ◽  
G. Kalpana
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
First Principle ◽  
Ground State Properties

Ground state properties and electronic structure of high Tc superconductors

1988 ◽  
Vol 153-155 ◽  
pp. 1215-1216 ◽  
Author(s):  
G. Malcolm Stocks ◽  
W.M. Temmerman ◽  
Z. Szotek ◽  
G.Y. Guo ◽  
P.J. Durham
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
High Tc Superconductors ◽  
High Tc ◽  
Ground State Properties

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.

Sign in / Sign up

Export Citation Format

Share Document