Total-energy full-potential linearized augmented-plane-wave method for bulk solids

Electronic and structural properties of tungsten

H. J F Jansen, Arthur J Freeman

Research output: Contribution to journalArticle

599 Citations (Scopus)

Abstract

The development of the all-electron full-potential linearized augmented-plane-wave (FLAPW) method for bulk solids is reported. As in the thin-film FLAPW approach, the bulk FLAPW method solves the Kohn-Sham equations for a general charge density and potential. The formalism of Weinert, Wimmer, and Freeman for determining highly accurate total energies of solids within density-functional theory is implemented with all the necessary terms obtained from the FLAPW energy-band calculation. The resulting total-energy FLAPW approach is used to obtain highly accurate total-energy curves for bcc and fcc tungsten from which a number of structural properties (lattice parameters, bulk moduli, etc.) are derived. Calculated total energies have a relative precision of 0.1 mRy; a difference of 34 mRy is found between the (stable) bcc and fcc phases. The use of a simple quadratic form near the equilibrium value of the atomic volume is shown to lead to relatively large errors for the bulk modulus. Finally it is shown that in this all-electron method, all numerical approximations are controlled in that their effects can be minimized. One can therefore conclude that the FLAPW method is very well suited for testing the quality of various implementations of density-functional theory.

Original languageEnglish
Pages (from-to)561-569
Number of pages9
JournalPhysical Review B
Volume30
Issue number2
DOIs
Publication statusPublished - 1984

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Tungsten
Electronic properties
Structural properties
tungsten
plane waves
electronics
Density functional theory
energy
bulk modulus
Elastic moduli
density functional theory
Electrons
Charge density
Band structure
Lattice constants
energy bands
lattice parameters
electrons
Thin films
formalism

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

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abstract = "The development of the all-electron full-potential linearized augmented-plane-wave (FLAPW) method for bulk solids is reported. As in the thin-film FLAPW approach, the bulk FLAPW method solves the Kohn-Sham equations for a general charge density and potential. The formalism of Weinert, Wimmer, and Freeman for determining highly accurate total energies of solids within density-functional theory is implemented with all the necessary terms obtained from the FLAPW energy-band calculation. The resulting total-energy FLAPW approach is used to obtain highly accurate total-energy curves for bcc and fcc tungsten from which a number of structural properties (lattice parameters, bulk moduli, etc.) are derived. Calculated total energies have a relative precision of 0.1 mRy; a difference of 34 mRy is found between the (stable) bcc and fcc phases. The use of a simple quadratic form near the equilibrium value of the atomic volume is shown to lead to relatively large errors for the bulk modulus. Finally it is shown that in this all-electron method, all numerical approximations are controlled in that their effects can be minimized. One can therefore conclude that the FLAPW method is very well suited for testing the quality of various implementations of density-functional theory.",
author = "Jansen, {H. J F} and Freeman, {Arthur J}",
year = "1984",
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N2 - The development of the all-electron full-potential linearized augmented-plane-wave (FLAPW) method for bulk solids is reported. As in the thin-film FLAPW approach, the bulk FLAPW method solves the Kohn-Sham equations for a general charge density and potential. The formalism of Weinert, Wimmer, and Freeman for determining highly accurate total energies of solids within density-functional theory is implemented with all the necessary terms obtained from the FLAPW energy-band calculation. The resulting total-energy FLAPW approach is used to obtain highly accurate total-energy curves for bcc and fcc tungsten from which a number of structural properties (lattice parameters, bulk moduli, etc.) are derived. Calculated total energies have a relative precision of 0.1 mRy; a difference of 34 mRy is found between the (stable) bcc and fcc phases. The use of a simple quadratic form near the equilibrium value of the atomic volume is shown to lead to relatively large errors for the bulk modulus. Finally it is shown that in this all-electron method, all numerical approximations are controlled in that their effects can be minimized. One can therefore conclude that the FLAPW method is very well suited for testing the quality of various implementations of density-functional theory.

AB - The development of the all-electron full-potential linearized augmented-plane-wave (FLAPW) method for bulk solids is reported. As in the thin-film FLAPW approach, the bulk FLAPW method solves the Kohn-Sham equations for a general charge density and potential. The formalism of Weinert, Wimmer, and Freeman for determining highly accurate total energies of solids within density-functional theory is implemented with all the necessary terms obtained from the FLAPW energy-band calculation. The resulting total-energy FLAPW approach is used to obtain highly accurate total-energy curves for bcc and fcc tungsten from which a number of structural properties (lattice parameters, bulk moduli, etc.) are derived. Calculated total energies have a relative precision of 0.1 mRy; a difference of 34 mRy is found between the (stable) bcc and fcc phases. The use of a simple quadratic form near the equilibrium value of the atomic volume is shown to lead to relatively large errors for the bulk modulus. Finally it is shown that in this all-electron method, all numerical approximations are controlled in that their effects can be minimized. One can therefore conclude that the FLAPW method is very well suited for testing the quality of various implementations of density-functional theory.

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