First-principles study on piezoelectric constants in strained BN, AlN, and GaN

Kazuhiro Shimada, Takayuki Sota, Katsuo Suzuki, Hajime Okumura

    Research output: Contribution to journalArticle

    49 Citations (Scopus)

    Abstract

    Piezoelectric constants at the states suffering volume-conserving strains have been calculated by using geometric quantum Berry phase approach for bulk BN, AlN, and GaN with wurtzite structure. Two step calculations have been carried out: for given strains the first-principles molecular dynamics method has been applied to relax the electronic ground state and the ionic position in the unit cell, after then the piezoelectric constants have been calculated by applying the other probing strains. Very large changes have been found in piezoelectric constants at the states distorted differently. This nonlinear piezoelectricity is shown to come from the structural parameters in the distorted unit cell for each strained state.

    Original languageEnglish
    JournalJapanese Journal of Applied Physics, Part 2: Letters
    Volume37
    Issue number12 PART A
    Publication statusPublished - 1998 Dec 1

    Fingerprint

    piezoelectricity
    Piezoelectricity
    cells
    wurtzite
    Ground state
    Molecular dynamics
    molecular dynamics
    ground state
    electronics

    Keywords

    • First-principles
    • Geometric quantum Berry phase
    • Group III nitrides
    • Macroscopic polarization
    • Piezoelectric constant
    • Volume-conserving strain

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

    Cite this

    First-principles study on piezoelectric constants in strained BN, AlN, and GaN. / Shimada, Kazuhiro; Sota, Takayuki; Suzuki, Katsuo; Okumura, Hajime.

    In: Japanese Journal of Applied Physics, Part 2: Letters, Vol. 37, No. 12 PART A, 01.12.1998.

    Research output: Contribution to journalArticle

    @article{3327c86045fc48eaa75a071709f23313,
    title = "First-principles study on piezoelectric constants in strained BN, AlN, and GaN",
    abstract = "Piezoelectric constants at the states suffering volume-conserving strains have been calculated by using geometric quantum Berry phase approach for bulk BN, AlN, and GaN with wurtzite structure. Two step calculations have been carried out: for given strains the first-principles molecular dynamics method has been applied to relax the electronic ground state and the ionic position in the unit cell, after then the piezoelectric constants have been calculated by applying the other probing strains. Very large changes have been found in piezoelectric constants at the states distorted differently. This nonlinear piezoelectricity is shown to come from the structural parameters in the distorted unit cell for each strained state.",
    keywords = "First-principles, Geometric quantum Berry phase, Group III nitrides, Macroscopic polarization, Piezoelectric constant, Volume-conserving strain",
    author = "Kazuhiro Shimada and Takayuki Sota and Katsuo Suzuki and Hajime Okumura",
    year = "1998",
    month = "12",
    day = "1",
    language = "English",
    volume = "37",
    journal = "Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes",
    issn = "0021-4922",
    publisher = "Japan Society of Applied Physics",
    number = "12 PART A",

    }

    TY - JOUR

    T1 - First-principles study on piezoelectric constants in strained BN, AlN, and GaN

    AU - Shimada, Kazuhiro

    AU - Sota, Takayuki

    AU - Suzuki, Katsuo

    AU - Okumura, Hajime

    PY - 1998/12/1

    Y1 - 1998/12/1

    N2 - Piezoelectric constants at the states suffering volume-conserving strains have been calculated by using geometric quantum Berry phase approach for bulk BN, AlN, and GaN with wurtzite structure. Two step calculations have been carried out: for given strains the first-principles molecular dynamics method has been applied to relax the electronic ground state and the ionic position in the unit cell, after then the piezoelectric constants have been calculated by applying the other probing strains. Very large changes have been found in piezoelectric constants at the states distorted differently. This nonlinear piezoelectricity is shown to come from the structural parameters in the distorted unit cell for each strained state.

    AB - Piezoelectric constants at the states suffering volume-conserving strains have been calculated by using geometric quantum Berry phase approach for bulk BN, AlN, and GaN with wurtzite structure. Two step calculations have been carried out: for given strains the first-principles molecular dynamics method has been applied to relax the electronic ground state and the ionic position in the unit cell, after then the piezoelectric constants have been calculated by applying the other probing strains. Very large changes have been found in piezoelectric constants at the states distorted differently. This nonlinear piezoelectricity is shown to come from the structural parameters in the distorted unit cell for each strained state.

    KW - First-principles

    KW - Geometric quantum Berry phase

    KW - Group III nitrides

    KW - Macroscopic polarization

    KW - Piezoelectric constant

    KW - Volume-conserving strain

    UR - http://www.scopus.com/inward/record.url?scp=0032297163&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0032297163&partnerID=8YFLogxK

    M3 - Article

    VL - 37

    JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

    JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

    SN - 0021-4922

    IS - 12 PART A

    ER -