Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation

1994 ◽  
Vol 50 (18) ◽  
pp. 13181-13185 ◽  
Author(s):  
G. Kresse ◽  
J. Furthmüller ◽  
J. Hafner
Keyword(s):  
Crystal Structures ◽  
Local Density Approximation ◽  
Local Density ◽  
Density Approximation ◽  
Generalized Gradient ◽  
Gradient Corrections

First-Principles Investigation of ThO2

2012 ◽  
Vol 535-537 ◽  
pp. 2531-2534 ◽  
Author(s):  
Ya Ping Li ◽  
Ping Qian ◽  
Li Jun Bai ◽  
Jin Chun Li ◽  
Jiang Shen
Keyword(s):  
Experimental Data ◽  
First Principles ◽  
Energy Band ◽  
Local Density Approximation ◽  
Local Density ◽  
Lattice Parameter ◽  
Density Approximation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Densities Of States

We systematically performed first-principles investigations of the structural properties, electron energy band, and densities of states (DOS) for ThO2. All calculations were carried out using the local density approximation (LDA), generalized gradient approximation (GGA), LDA+U, and GGA+U approaches. We also compared our findings with experimental data and other calculations. The lattice parameter obtained using the GGA+U agrees well with the experimental value.

Sign in / Sign up

Export Citation Format

Share Document