Polarization properties of ZnO and BeO:: An ab initio study through the Berry phase and Wannier functions approaches -: art. no. 014111

被引:200
作者
Noel, Y
Zicovich-Wilson, CM
Civalleri, B
D'Arco, P
Dovesi, R
机构
[1] Univ Turin, Dept CIFM, I-10125 Turin, Italy
[2] Univ Paris 06, Lab PMMP, F-75252 Paris 05, France
[3] Unita INFM Torino, I-10125 Turin, Italy
[4] Univ Autonoma Estado Morelos, Dept Fis, Cuernavaca 62210, Morelos, Mexico
关键词
D O I
10.1103/PhysRevB.65.014111
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The spontaneous polarization and the piezoelectric constants of ZnO and BeO are calculated at an ab initio quantum-mechanical level by using two alternative strategies, namely, through the Berry phase scheme applied to delocalized crystalline orbitals, and through the definition of well-localized Wannier functions. The two sets of results, obtained in the same computational conditions (both schemes are implemented in the CRYSTAL code) compare extremely well, and are in good agreement with available experimental data.
引用
收藏
页码:1 / 9
页数:9
相关论文
共 47 条
[1]  
[Anonymous], 1982, NEW SER
[2]   Well localized crystalline orbitals obtained from Bloch functions:: The case of KNbO3 -: art. no. 125102 [J].
Baranek, P ;
Zicovich-Wilson, CM ;
Roetti, C ;
Orlando, R ;
Dovesi, R .
PHYSICAL REVIEW B, 2001, 64 (12)
[3]   Spontaneous polarization and piezoelectric constants of III-V nitrides [J].
Bernardini, F ;
Fiorentini, V ;
Vanderbilt, D .
PHYSICAL REVIEW B, 1997, 56 (16) :10024-10027
[5]   Physical factors governing the amplitude of the electron transfer integral in mixed-valence compounds [J].
Calzado, CJ ;
Malrieu, JP ;
Sanz, JF .
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (21) :3659-3667
[6]   AB-INITIO STUDY OF PIEZOELECTRICITY AND SPONTANEOUS POLARIZATION IN ZNO [J].
DALCORSO, A ;
POSTERNAK, M ;
RESTA, R ;
BALDERESCHI, A .
PHYSICAL REVIEW B, 1994, 50 (15) :10715-10721
[7]   Spontaneous polarization as a berry phase of the Hartree-Fock wave function: The case of KNbO3 [J].
DallOlio, S ;
Dovesi, R ;
Resta, R .
PHYSICAL REVIEW B, 1997, 56 (16) :10105-10114
[8]   Fully localized bond orbitals and the correlation problem [J].
Diner, S. ;
Malrieu, J. P. ;
Claverie, P. ;
Jordan, F. .
CHEMICAL PHYSICS LETTERS, 1968, 2 (05) :319-323
[9]   CANONICAL CONFIGURATIONAL INTERACTION PROCEDURE [J].
FOSTER, JM ;
BOYS, SF .
REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :300-302
[10]  
Ghosez P, 1998, PHYS REV B, V58, P6224, DOI 10.1103/PhysRevB.58.6224