期刊
PHYSICA B-CONDENSED MATTER
卷 403, 期 23-24, 页码 4174-4181出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2008.09.012
关键词
Valence force field (VFF); First-principles methods; Piezoelectric coefficients e(33); Macroscopic strain; Elastic response; Ordered Sc1-xGaxN alloys; Disordered Sc1-xGaxN alloy
资金
- Jordan University of Science and Technology
- German Agency of Research (DFG)
We use direct first-principles techniques and Keating's semiempirical valence force field (VFF) approach to develop a first-principles-derived method to calculate the piezoelectric coefficients e(ij) of semiconductor heterostructures and alloys. This technique is applied to study the effect of the atomic arrangement and composition on e(33) piezoelectric coefficients of hexagonal ordered and disordered Sc1-xGaxN alloys. Our results on ordered structures are in excellent agreement with local density approximation (LDA) first-principles calculations. Our results reveal that atomic ordering can have a large effect on piezoelectricity and that e(33) of ordered and disordered Sc1-xGaxN alloys as a function of Ga concentration can be fitted into a fourth-order and a fifth-order polynomial, respectively. Results of this work are predicted to have a large impact on improving the quality of Sc1-xGaxN alloys and heterostructures grown on ScN substrates. The microscopic origins for these effects are discussed and explained in detail. (C) 2008 Elsevier B.V. All rights reserved.
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