First-principle study of phase stability, electronic structure and thermodynamic properties of cadmium sulfide under high pressure

2014 ◽  
Vol 75 (5) ◽  
pp. 662-669 ◽  
Author(s):  
Zhou Ping ◽  
Liu Zhifeng ◽  
Wang xinqiang ◽  
Zhou Mu ◽  
Hu Chenghua ◽  
...  
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Thermodynamic Properties ◽  
Cadmium Sulfide ◽  
Phase Stability ◽  
First Principle

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

First-Principle of the Electronic Structure and Optical Property of LaBr3Under High Pressure

2013 ◽  
Vol 33 (2) ◽  
pp. 0216002
Author(s):  
冒晓莉 Mao Xiaoli ◽  
葛益娴 Ge Yixian ◽  
马涛 Ma Tao ◽  
张加宏 Zhang Jiahong
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Optical Property ◽  
First Principle

High-pressure studies of MgTe using first-principle electronic-structure calculations

1999 ◽  
Vol 60 (17) ◽  
pp. 11846-11847 ◽  
Author(s):  
Chhanda Basu Chaudhuri ◽  
G. Pari ◽  
Abhijit Mookerjee ◽  
A. K. Bhattacharyya
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
First Principle ◽  
High Pressure Studies ◽  
Structure Calculations

Phase Stability and Electronic Structure of K-Ag Intermetallics at High Pressure

1999 ◽  
Vol 82 (22) ◽  
pp. 4472-4475 ◽  
Author(s):  
J. S. Tse ◽  
G. Frapper ◽  
A. Ker ◽  
R. Rousseau ◽  
D. D. Klug
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Phase Stability

ELECTRONIC AND MAGNETIC STRUCTURE OF THE HIGH PRESSURE PHASE OF Li2CuO2

2011 ◽  
Vol 25 (26) ◽  
pp. 3409-3414 ◽  
Author(s):  
ZHI LI ◽  
JOHN S. TSE ◽  
SHUJIE YOU ◽  
C. Q. JIN ◽  
TOSHIAKI IITAKA
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Finite Temperature ◽  
Monoclinic Phase ◽  
Magnetocrystalline Anisotropy ◽  
Antiferromagnetic Interaction ◽  
High Pressure Phase ◽  
First Principle ◽  
Antiferromagnetic State ◽  
Pressure Phase

The magnetic and electronic structure of monoclinic phase Li 2 CuO 2 under high pressure is studied by first principle with GGA+U calculations. It is shown that the C-type antiferromagnetic state of the ambient structure is maintained in the monoclinic high pressure phase. This is due to the preservation of the ferromagnetic CuO 2 chains in the structure. It is expected that the weak interchain antiferromagnetic interaction can easily disrupt by finite temperature, and the magnetocrystalline anisotropy in this insulator is extremely weak.

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.

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