### Abstract

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.

Original language | English |
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Title of host publication | Materials Research Society Symposium - Proceedings |

Editors | S.R. Phillpot, P.D. Bristowe, D.G. Stroud, J.R. Smith |

Publisher | MRS |

Pages | 869-874 |

Number of pages | 6 |

Volume | 482 |

Publication status | Published - 1997 |

Event | Proceedings of the 1997 MRS Fall Meeting - Boston, MA, USA Duration: 1997 Dec 1 → 1997 Dec 4 |

### Other

Other | Proceedings of the 1997 MRS Fall Meeting |
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City | Boston, MA, USA |

Period | 97/12/1 → 97/12/4 |

### Fingerprint

### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials

### Cite this

*Materials Research Society Symposium - Proceedings*(Vol. 482, pp. 869-874). MRS.

**Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN.** / Shimada, K.; Sota, Takayuki; Suzuki, K.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

*Materials Research Society Symposium - Proceedings.*vol. 482, MRS, pp. 869-874, Proceedings of the 1997 MRS Fall Meeting, Boston, MA, USA, 97/12/1.

}

TY - GEN

T1 - Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN

AU - Shimada, K.

AU - Sota, Takayuki

AU - Suzuki, K.

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0031366412&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031366412&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0031366412

VL - 482

SP - 869

EP - 874

BT - Materials Research Society Symposium - Proceedings

A2 - Phillpot, S.R.

A2 - Bristowe, P.D.

A2 - Stroud, D.G.

A2 - Smith, J.R.

PB - MRS

ER -