Full charge-density scheme with a kinetic-energy correction: Application to ground-state properties of the 4d metals

Levente Vitos, J. Kollár, Hans Lomholt Skriver

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Abstract

We present a full charge-density technique to evaluate total energies from the output of self-consistent linear muffin-tin orbitals (LMTO) calculations in the atomic-sphere approximation (ASA). The Coulomb energy is calculated exactly from the complete, nonspherically symmetric charge density defined within nonoverlapping, space-filling Wigner-Seitz cells; the exchange-correlation energy is evaluated by means of the local-density approximation or the generalized gradient approximation applied to the complete charge-density; and the ASA kinetic energy is corrected for the nonspherically symmetric charge density by a gradient expansion. The technique retains most of the simplicity and the computational efficiency of the LMTO-ASA method, and calculations of atomic volumes and elastic constants of the 4d elements show that it has the accuracy of full-potential methods.
Original languageEnglish
JournalPhysical Review B
Volume55
Issue number20
Pages (from-to)13521-13527
ISSN2469-9950
DOIs
Publication statusPublished - 1997

Bibliographical note

Copyright (1997) by the American Physical Society.

Keywords

  • ELASTIC-CONSTANTS
  • SPACE-FILLING CELLS
  • SURFACE-ENERGY
  • ELECTRON-GAS
  • SI
  • CUBIC TRANSITION-METALS
  • CRYSTALS
  • BAND
  • APPROXIMATIONS
  • TIN-ORBITAL METHOD

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