Influence of k-point sampling on stability of structures obtained by ab initio MD simulations

  • Tashiro J
  • Morishita T
  • Nosé S
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Abstract

By introducing the fractional occupation of the energy levels and increasing the number of k-point sampling, we studied how the lattice parameters of crystalline Si were improved in constant pressure ab initio molecular dynamics simulations. The deformation in β-tin structure was considerably reduced as the number of k-point was increased. A phase transition from diamond to the simple hexagonal structures is reproduced in simulation with 64 k-points. © 2001 Elsevier Science B.V. All rights reserved.

Author-supplied keywords

  • First-principle MD
  • High pressure
  • Structural phase transition

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