Use of gradient-corrected functionals in total-energy calculations for solids

Alberto Garcı́a; Christian Elsässer; Jing Zhu; Steven G. Louie; Marvin L. Cohen

doi:10.1103/physrevb.46.9829

Abstract

We have used two gradient-corrected exchange-correlation functionals to compute the lattice constant, bulk modulus, and cohesive energy for the simple metal Al, the sp-bonded semiconductors Si, Ge, and GaAs, and the 4d transition metals Nb and Pd. We find no consistent improvement over the predictions of the local-density approximation.

Keywords

Bulk modulusLattice constantMaterials scienceCondensed matter physicsLattice (music)SemiconductorLocal-density approximationEnergy (signal processing)Constant (computer programming)Simple (philosophy)Total energyMetalPhysicsThermodynamicsElectronic structureQuantum mechanics

Affiliated Institutions

Related Publications

Applications of the generalized-gradient approximation to atoms, clusters, and solids

In‐Ho Lee , Richard M. Martin

Calculations have been performed using the generalized-gradient approximation (GGA) for the exchange-correlation functional of Perdew, Burke, and Ernzerhof (PBE) within density-...

1997 Physical review. B, Condensed matter 164 citations

All-electron local-density and generalized-gradient calculations of the structural properties of semiconductors

Claudia Filippi , David J. Singh , C. J. Umrigar

The lattice constant, bulk modulus, and single-particle eigenvalues of Si, Ge, and GaAs are evaluated by using the local-density approximation (LDA) and the generalized-gradient...

1994 Physical review. B, Condensed matter 193 citations

Cohesive and electronic properties of transition metals: The generalized gradient approximation

M. Körling , J. Häglund

We present a comparison between the local-spin-density approximation and the generalized gradient approximation for the calculation of cohesive and electronic properties of tran...

1992 Physical review. B, Condensed matter 164 citations

Gradient-corrected pseudopotential calculations in semiconductors

Gerardo Ortíz

We have computed cohesive properties for Si, Ge, and GaAs in the framework of pseudopotential density-functional theory, including gradient corrections to the local-density appr...

1992 Physical review. B, Condensed matter 76 citations

Density functional <scp>LCAO</scp> calculations for solids: Comparison among Hartree–Fock, <scp>DFT</scp> local density approximation, and <scp>DFT</scp> generalized gradient approximation structural properties

Ales̆ Zupan , Mauro Causà

Abstract In this article, the results of a recently implemented DFT a posteriori and Kohn‐Sham ( KS ) linear combination of atomic orbital computational scheme for solids are pr...

1995 International Journal of Quantum Chem... 34 citations

Publication Info

Year: 1992
Type: article
Volume: 46
Issue: 15
Pages: 9829-9832
Citations: 133
Access: Closed

External Links

View on DOI.org

Social Impact

Altmetric

Use of gradient-corrected functionals in total-energy calculations for solids

PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

133

OpenAlex

Cite This

APA Style

                            
                                
                                    Alberto Garcı́a, 
                                
                                    Christian Elsässer, 
                                
                                    Jing Zhu
                                
                                et al.
                            
                            (1992). 
                            Use of gradient-corrected functionals in total-energy calculations for solids. 
                            Physical review. B, Condensed matter
                            , 46
                            (15)
                            , 9829-9832.
                            https://doi.org/10.1103/physrevb.46.9829
                        

Identifiers

DOI: 10.1103/physrevb.46.9829