Static equation of state of bcc iron
文献类型：期刊论文
| 作者 | H. L. Zhang ; S. Lu ; M. P. J. Punkkinen ; Q. M. Hu ; B. Johansson ; L. Vitos |
| 刊名 | Physical Review B
 |
| 出版日期 | 2010 |
| 卷号 | 82期号:13 |
| 关键词 | generalized-gradient-approximation total-energy calculations density-functional approximations initio molecular-dynamics magnetic phase-stability augmented-wave method ab-initio elastic-constants electron-gas ultrasoft pseudopotentials |
| ISSN号 | 1098-0121 |
| 中文摘要 | Body-centered-cubic (bcc) iron is one of the most investigated solid-state systems. Using four different density-functional methods, we show that there is a magnetic transition close to the ground-state volume of bcc Fe, which originates from the particular magnetic band structure. The common equation of state functions, used to determine the basic ground-state physical quantities from the calculated total energies, cannot capture the physics of this magnetic transition leading to serious underestimation of the Fe bulk modulus. Ignorance of the magnetic transition found here is reflected by large scatter of the published theoretical bulk moduli of ferromagnetic bcc Fe. Due to the low performance of the exchange-correlation functionals, most of the erroneous results are accidentally in good agreement with the experimental values. The present finding is of fundamental importance, especially taking into account that bcc Fe is frequently used as a test system in assessing the performance of exchange-correlation approximations or total-energy methods. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31692]  |
| 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 | H. L. Zhang,S. Lu,M. P. J. Punkkinen,et al. Static equation of state of bcc iron[J]. Physical Review B,2010,82(13). |
| APA | H. L. Zhang,S. Lu,M. P. J. Punkkinen,Q. M. Hu,B. Johansson,&L. Vitos.(2010).Static equation of state of bcc iron.Physical Review B,82(13). |
| MLA | H. L. Zhang,et al."Static equation of state of bcc iron".Physical Review B 82.13(2010). |
入库方式： OAI收割
来源：金属研究所
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