In-Gap States in Electronic Structure of Nonpolar Surfaces of Insulating Metal Oxides

被引：12

作者：

Zherebetskyy, Danylo ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA

来源：

ADVANCED MATERIALS INTERFACES | 2014年 / 1卷 / 08期

关键词：

TOTAL-ENERGY CALCULATIONS; 1ST-PRINCIPLES; DENSITY; SRTIO3; BULK; SEMICONDUCTORS; PEROVSKITE; FORSTERITE; GRADIENT; ACCURATE;

D O I：

10.1002/admi.201300131

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ab initio calculations show that a cleanly cleaved nonpolar surface of considered nonmagnetic insulating metal oxides always has a band gap. If the bulk valence band edge has mainly oxygen 2p character while the bulk conduction band edge has mainly metal d character, then there is no in-the-band-gap surface state. A simple procedure to identify the polarity of a given arbitrary surface is presented. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页数：6

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