Dynamical-charge neutrality at a crystal surface

被引:18
作者
Ruini, A
Resta, R
Baroni, S
机构
[1] Scuola Int Super Studi Avanzati, INFM, I-34014 Trieste, Italy
[2] Univ Trieste, Dipartimento Fis Teor, INFM, I-34014 Trieste, Italy
[3] Ctr Europeen Calcul Atom & Mol, F-69007 Lyon, France
来源
PHYSICAL REVIEW B | 1998年 / 57卷 / 10期
关键词
D O I
10.1103/PhysRevB.57.5742
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
For both molecules and periodic solids, ionic dynamical charge tensors-measuring the coupling of electric fields to ionic displacements-are known to obey a dynamical neutrality condition. This condition forces their sum to vanish over the whole finite system, or over the crystal cell, respectively. We extend this sum rule to the nontrivial case of the surface of a semi-infinite solid and show that, in the case of a polar surface of an insulator, the surface ions cannot have the same dynamical charges as in the bulk. The sum rule is demonstrated through calculations for a couple of SiC surfaces.
引用
收藏
页码:5742 / 5745
页数:4
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