First-principles study of the structural, electronic and optical properties of mgsio3 at high pressure
文献类型：期刊论文
| 作者 | Li, Yanling1,2,3; Zeng, Zhi1 |
| 刊名 | International journal of modern physics c
 |
| 出版日期 | 2009-07-01 |
| 卷号 | 20期号:7页码:1093-1101 |
| 关键词 | First-principles Equation of states Optical property Phase transition pressure |
| ISSN号 | 0129-1831 |
| DOI | 10.1142/s0129183109014242 |
| 通讯作者 | Li, yanling(ylli@xznu.edu.cn) |
| 英文摘要 | The high-pressure behavior of perovskite (mgsio3) is studied based on density functional simulations within generalized gradient approximation (gga). all calculations are performed by using the linear augmented plane waves plus local orbital (lapw+lo) method to solve the scalar-relativistic kohn-sham equations. the static calculations predict a perovskite (pnma phase) - post-perovskite (cmcm phase) transition occurring at 86 gigapascals (gpa). the similar bulk modulus values, differing only 3 gpa, are given by using three kinds of equation of states. the electronic structure and optical properties of mgsio3 at phase transition pressure are also discussed. |
| WOS关键词 | POST-PEROVSKITE PHASE ; EARTHS MANTLE ; TRANSITION ; STABILITY |
| WOS研究方向 | Computer Science ; Physics |
| WOS类目 | Computer Science, Interdisciplinary Applications ; Physics, Mathematical |
| 语种 | 英语 |
| WOS记录号 | WOS:000268592300010 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2394819 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Li, Yanling |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Xuzhou Normal Univ, Dept Phys, Xuzhou 221116, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Yanling,Zeng, Zhi. First-principles study of the structural, electronic and optical properties of mgsio3 at high pressure[J]. International journal of modern physics c,2009,20(7):1093-1101. |
| APA | Li, Yanling,&Zeng, Zhi.(2009).First-principles study of the structural, electronic and optical properties of mgsio3 at high pressure.International journal of modern physics c,20(7),1093-1101. |
| MLA | Li, Yanling,et al."First-principles study of the structural, electronic and optical properties of mgsio3 at high pressure".International journal of modern physics c 20.7(2009):1093-1101. |
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来源：中国科学院大学
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