Effects of doping on the lattice parameter of SrTiO3

被引：113

作者：

Janotti, Anderson ^{[1
]}

Jalan, Bharat ^{[1
]}

Stemmer, Susanne ^{[1
]}

Van de Walle, Chris G. ^{[1
]}

机构：

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

来源：

APPLIED PHYSICS LETTERS | 2012年 / 100卷 / 26期

基金：

美国国家科学基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; DEFORMATION POTENTIALS; WAVE;

D O I：

10.1063/1.4730998

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The effects on the lattice parameter due to incorporation of high concentrations of donor impurities in SrTiO3 are examined both experimentally and theoretically. Experimental lattice parameters were obtained from x-ray diffraction on La-doped films grown on bulk SrTiO3 substrates with carrier concentrations up to 2 x 10(21) cm(-3). The observed increase in lattice parameter is attributed to two causes: impurity-size and electronic effects. The latter can be attributed in part to the energy gain by lowering the conduction band upon volume expansion. These contributions are evaluated explicitly using hybrid functional calculations, with a net result in very good agreement with experiment. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730998]

引用

页数：3

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