标题:Ab Initio Calculations for the BaTiO3 (001) Surface Structure
作者:薛旭艳[1];王春雷[1];钟维烈[1]
作者机构:[薛旭艳;王春雷;钟维烈]SchoolofPhysicsandMicroelectronics,StateKeyLaboratoryofCrystalMaterials,ShandongUniversity,Jinan250100
通讯作者:Xue, XY(xuexuyan@sdu.edu.cn)
通讯作者地址:[Xue, XY]Shandong Univ, Sch Phys & Microelect, State Key Lab Crystal Mat, Jinan 250100, Peoples R China.
来源:中国物理快报:英文版
出版年:2004
卷:21
期:5
页码:825-828
关键词:钛酸钡晶体;表面结构;能带结构;电子密度分布;
摘要:The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2 ). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field. We analyse their electronic structures (band structure, density of states and the electronic density redistribution with emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed. The band gap reduces especially for the TiO2 termination.
收录类别:CSCD;SCOPUS;SCIE
WOS核心被引频次:3
Scopus被引频次:3
资源类型:期刊论文
原文链接:http://lib.cqvip.com/qk/84212X/200405/9614937.html
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