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

K. Shimada, Takayuki Sota, K. Suzuki

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    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 languageEnglish
    Title of host publicationMaterials Research Society Symposium - Proceedings
    EditorsS.R. Phillpot, P.D. Bristowe, D.G. Stroud, J.R. Smith
    PublisherMRS
    Pages869-874
    Number of pages6
    Volume482
    Publication statusPublished - 1997
    EventProceedings of the 1997 MRS Fall Meeting - Boston, MA, USA
    Duration: 1997 Dec 11997 Dec 4

    Other

    OtherProceedings of the 1997 MRS Fall Meeting
    CityBoston, MA, USA
    Period97/12/197/12/4

    Fingerprint

    Molecular dynamics
    Atoms
    Local density approximation
    Elastic constants
    Phonons
    Density functional theory
    Zinc
    Crystals
    Geometry

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials

    Cite this

    Shimada, K., Sota, T., & Suzuki, K. (1997). Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN. In S. R. Phillpot, P. D. Bristowe, D. G. Stroud, & J. R. Smith (Eds.), 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.

    Materials Research Society Symposium - Proceedings. ed. / S.R. Phillpot; P.D. Bristowe; D.G. Stroud; J.R. Smith. Vol. 482 MRS, 1997. p. 869-874.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Shimada, K, Sota, T & Suzuki, K 1997, Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN. in SR Phillpot, PD Bristowe, DG Stroud & JR Smith (eds), Materials Research Society Symposium - Proceedings. vol. 482, MRS, pp. 869-874, Proceedings of the 1997 MRS Fall Meeting, Boston, MA, USA, 97/12/1.
    Shimada K, Sota T, Suzuki K. Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN. In Phillpot SR, Bristowe PD, Stroud DG, Smith JR, editors, Materials Research Society Symposium - Proceedings. Vol. 482. MRS. 1997. p. 869-874
    Shimada, K. ; Sota, Takayuki ; Suzuki, K. / Constant pressure first-principles molecular dynamics study on BN, AlN, and GaN. Materials Research Society Symposium - Proceedings. editor / S.R. Phillpot ; P.D. Bristowe ; D.G. Stroud ; J.R. Smith. Vol. 482 MRS, 1997. pp. 869-874
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