Electronic dielectric constants of insulators calculated by the polarization method

被引:78
作者
Bernardini, F [1 ]
Fiorentini, V [1 ]
机构
[1] Univ Cagliari, Dipartimento Fis, Ist Nazl Fis Mat, I-09042 Monserrato, CA, Italy
来源
PHYSICAL REVIEW B | 1998年 / 58卷 / 23期
关键词
D O I
10.1103/PhysRevB.58.15292
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We discuss a nonperturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first-principles level. We apply the method to GaAs, AlAs, InN, SiC, ZnO, GaN, AlN, BeO, LiF, PbTiO3, and CaTiO3. The predicted epsilon(infinity)'s agree well with those given by density-functional perturbation theory (the reference theoretical treatment), and they are generally within less than 10% of experiment. [S0163-1829(98)09739-6].
引用
收藏
页码:15292 / 15295
页数:4
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