Erratum: “First-principles local density approximation+U and generalized gradient approximation+U study of plutonium oxides” [J. Chem. Phys. 128, 084705 (2008)]

2009 ◽  
Vol 131 (16) ◽  
pp. 169903 ◽  
Author(s):  
Bo Sun ◽  
Ping Zhang ◽  
Xian-Geng Zhao
Keyword(s):  
First Principles ◽  
Local Density Approximation ◽  
Local Density ◽  
Chem Phys ◽  
Density Approximation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

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.

A Comparative Study of the Influence of the Local Density Approximation and the Generalized Gradient Approximation on the Calculated Properties of the III-Nitride (110) Surfaces

2000 ◽  
Vol 639 ◽  
Author(s):  
H. W. Leite Alves ◽  
J. L. A. Alves ◽  
R. A. Nogueira ◽  
J. R. Leite
Keyword(s):  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Full Potential ◽  
Density Approximation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory ◽  
Supercell Model

ABSTRACTWe present a systematic theoretical study of several III-nitride (110) surfaces based on accurate parameter-free, self-consistent total energy and force calculations using the density functional theory, the local density approximation (LDA), as parametrized by Perdew and Zunger, and the generalized gradient approximation (GGA), as proposed by Perdew, Burke, and Ernzerhof, for the exchange-correlation term; we use the Full Potential Linear Augmented Plane Wave (FPLAPW) approach (WIEN-97 code) associated with the slab supercell model to simulate the (110) surface. We studied BN, AlN, GaN, InN and compared the theoretical results as related to the use of the LDA and the GGA. We conclude that although the results for both approximations are similar, differences in structural parameters may be as large as 10%.

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