The concept of weak polarity: An application to the SrTiO3(001) surface

被引:38
作者
Goniakowski, J
Noguera, C
机构
[1] UNIV PARIS 11,PHYS SOLIDES LAB,CNRS,F-91405 ORSAY,FRANCE
[2] CTR RECH MECANISMES CROISSANCE CRISTALLINE,CNRS,F-13288 MARSEILLE 9,FRANCE
[3] UNIV AIX MARSEILLE 2,CNRS,CTR RECH MECANISMES CROISSANCE CRISTALLINE,F-13288 MARSEILLE 9,FRANCE
[4] UNIV AIX MARSEILLE 3,CNRS,CTR RECH MECANISMES CROISSANCE CRISTALLINE,F-13288 MARSEILLE 9,FRANCE
关键词
insulating surfaces; low index single crystal surfaces; semi-empirical models and model calculations; SrTiO3; surface electronic phenomena; surface energy; INSULATING OXIDE SURFACES; ELECTRONIC-STRUCTURE; SRTIO3(100) SURFACE; ATOMIC-STRUCTURE; RELAXATION; SRO; PHOTOEMISSION; TRANSITION; TIO2;
D O I
10.1016/0039-6028(96)00853-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We propose the term ''weak polarity'' to characterize the electrostatic properties of some ternary (or more complex) insulating compound slabs, which are not fully ionic and in which covalency (i.e. anion-cation electron sharing) is responsible for the presence of a non-vanishing macroscopic dipole moment perpendicular to the surface. We exemplify this situation by the SrTiO3(001) surface, which we study by means of a semi-empirical Hartree-Fock approach. The bond-breaking processes at the surface are shown to yield the charge redistribution required for the cancellation of the macroscopic electrostatic field. There is no need for strong modifications of the electronic structure such as the surface metallization predicted on the polar stoichiometric MgO(111) surface.
引用
收藏
页码:L657 / L662
页数:6
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