Structure factors for the composition determination of InGaAs/GaAs quantum wells with the 002 beam: Isolated atom approximation versus density functional theory

2003 ◽  
Vol 9 (S03) ◽  
pp. 234-235 ◽  
Author(s):  
Marco Schowalter ◽  
Andreas Rosenauer ◽  
Dagmar Gerthsen ◽  
Roman Sellin ◽  
Dieter Bimberg
Keyword(s):  
Density Functional Theory ◽  
Quantum Wells ◽  
Density Functional ◽  
Functional Theory ◽  
Structure Factors ◽  
Composition Determination

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

scholarly journals Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50496-50507 ◽  
Author(s):  
Chih-Ying Lin ◽  
Kerwin Hui ◽  
Jui-Hui Chung ◽  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

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