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Total Energy and Force Calculations with the LMTO Method

  • O. K. Andersen
  • M. Methfessel
  • C. O. Rodriguez
  • P. Blöchl
  • H. M. Polatoglou

Abstract

During the past 15 years it has become possible to perform quantum-mechanical calculations of many properties of simple materials with good accuracy using as input merely the positions of the atoms and the atomic numbers and masses. In particular, low-temperature structural properties of pure crystals and their surfaces have been obtained with astonishing accuracy through calculation of the total energy as a function of the atomic positions. Also, the Fermi surfaces of metals, the magnitude and order of magnetic moments in transition metals and many of their alloys, as well as important aspects of the electronic and atomic structures of impurities in metals and semiconductors have been accurately reproduced.1,2,3

Keywords

Cohesive Energy Diamond Structure Tetrahedral Interstitial Site LMTO Method Griineisen Parameter 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1989

Authors and Affiliations

  • O. K. Andersen
    • 1
  • M. Methfessel
    • 1
  • C. O. Rodriguez
    • 1
  • P. Blöchl
    • 1
  • H. M. Polatoglou
    • 1
  1. 1.Max-Planck-Institut für FestkörperforschungStuttgart 80Federal Republic of Germany

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