First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure
文献类型：期刊论文
| 作者 | N. N. Ge ; C. M. Liu ; Y. Cheng ; X. R. Chen ; G. F. Ji |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2011 |
| 卷号 | 406期号:4页码:742-748 |
| 关键词 | Elastic properties Density functional theory Sound velocity ZnSnO(3) gas-sensing properties polar oxide znsno3 phase-stability optical-properties mgsio3 perovskite crystals constants instabilities temperature transition |
| ISSN号 | 0921-4526 |
| 中文摘要 | The LiNbO(3) (LN)-type structure and the ilmenite (IL)-type structure of ZnSnO(3) are investigated with the ultrasoft pseudopotential scheme in the frame of the local density approximation (LDA). The calculated lattice parameters of ZnSnO(3) under zero pressure and zero temperature are in very good agreement with the existing experimental data. The pressure dependences of the elastic constants, Debye temperatures, Poisson's ratio, sound velocity, mechanical stability and mechanical anisotropy of the LN-type structure of ZnSnO(3) have also been investigated. We find that the LN-type structure of ZnSnO(3) is a mechanically stable phase under pressures up to 21 GPa; however, the mechanical anisotropy weakens with the increasing pressures. In addition, the calculated band structure indicates that LN-ZnSnO(3) has a direct band gap of 1.669 eV, and the total and partial densities of states, under diverse pressures of the LN-type structure ZnSnO(3) have also been obtained. (C) 2010 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30346]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | N. N. Ge,C. M. Liu,Y. Cheng,et al. First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure[J]. Physica B-Condensed Matter,2011,406(4):742-748. |
| APA | N. N. Ge,C. M. Liu,Y. Cheng,X. R. Chen,&G. F. Ji.(2011).First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure.Physica B-Condensed Matter,406(4),742-748. |
| MLA | N. N. Ge,et al."First-principles calculations for elastic and electronic properties of ZnSnO(3) under pressure".Physica B-Condensed Matter 406.4(2011):742-748. |
入库方式： OAI收割
来源：金属研究所
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