Effect of Charge Redistribution on the Thermal-Expansion Behaviors in III-V Semiconductors
文献类型：期刊论文
| 作者 | S. Q. Wang |
| 刊名 | Journal of the Physical Society of Japan
 |
| 出版日期 | 2009 |
| 卷号 | 78期号:2 |
| 关键词 | thermal-expansion coefficient III-V semiconductor first-principles calculation lattice dynamics phonon dispersion polarity dynamic effective charge space gaussian pseudopotentials ab-initio gruneisen parameters diamond model bond solids bas electronegativity crystals |
| ISSN号 | 0031-9015 |
| 中文摘要 | The thermal-expansion behaviors of zincblende GaP, GaAs, GaSb, BP, BAs, and BSb are comparatively studied by first-principles response-function calculation. In contrast to these gallium phases and the most of other III-V semi conductors, low-temperature negative thermal expansion is not found in the three borides. In order to explore the reason for the difference, the roles of the pressure-induced redistributions of the static and dynamic charges in the lattice-dynamic process of these phases are analyzed in details. Our Study shows that the static charge moves towards the bond center and the dynamic effective charge decreases as a hydrostatic pressure is applied to these gallium phases, which leads to the reductions in their polarity and ionicity. However, both of the static and dynamic charges behave inversely in the three borides. As a result, these borides' polarity and ionicity will increase under pressure. The fact suggests a correlation between polarity reduction and negative thermal expansion in III-V semiconductors. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/32376]  |
| 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 | S. Q. Wang. Effect of Charge Redistribution on the Thermal-Expansion Behaviors in III-V Semiconductors[J]. Journal of the Physical Society of Japan,2009,78(2). |
| APA | S. Q. Wang.(2009).Effect of Charge Redistribution on the Thermal-Expansion Behaviors in III-V Semiconductors.Journal of the Physical Society of Japan,78(2). |
| MLA | S. Q. Wang."Effect of Charge Redistribution on the Thermal-Expansion Behaviors in III-V Semiconductors".Journal of the Physical Society of Japan 78.2(2009). |
入库方式： OAI收割
来源：金属研究所
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