Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN

K. Shimada*, T. Sota, K. Suzuki

*この研究の対応する著者

研究成果: Conference article査読

抄録

We have performed first-principles total energy calculations to obtain various physical parameters for both zinc-blende and wurtzite BN, AlN, and GaN. The calculation has been done within the local density approximation to the density functional theory together with plane wave expansion and norm-conserving pseudopotentials. Constant-pressure first-principles molecular dynamics method has been used to relax the unit cell shape and the atomic geometry. In calculating the elastic constants and the deformation potentials, the internal displacement of atoms in the strained crystal is simulated by moving atoms with first-principles molecular dynamics method. The optical phonon frequencies at the Brillouin zone center except for LO phonons are calculated within harmonic approximation by calculating the forces acting on atoms which are displaced from equilibrium positions according to the symmetry of each mode.

本文言語English
ページ(範囲)869-874
ページ数6
ジャーナルMaterials Research Society Symposium - Proceedings
482
出版ステータスPublished - 1997 12 1
イベントProceedings of the 1997 MRS Fall Meeting - Boston, MA, USA
継続期間: 1997 12 11997 12 4

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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