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
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U2 - 10.1143/jjap.37.l1421
DO - 10.1143/jjap.37.l1421
M3 - Article
AN - SCOPUS:0032297163
VL - 37
SP - L1421-L1423
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 -