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 language | English |
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Journal | Physical Review B |
Volume | 55 |
Issue number | 20 |
Pages (from-to) | 13521-13527 |
ISSN | 2469-9950 |
DOIs | |
Publication status | Published - 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