| Fe在高压下第一性原理计算的芯态与价态划分 |
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| 引用本文： | 孙博,刘绍军,祝文军. Fe在高压下第一性原理计算的芯态与价态划分[J]. 物理学报, 2006, 55(12): 6589-6594 |
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| 作者姓名： | 孙博 刘绍军 祝文军 |
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| 作者单位： | (1)北京师范大学物理系，北京 100875; (2)中国工程物理研究院流体物理研究所，绵阳 621900 |
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| 基金项目： | 国家自然科学基金委员会-中国工程物理研究院联合资助项目;国家自然科学基金 |
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| 摘 要： | 采用基于密度泛函理论的平面波赝势方法的第一性原理计算，对过渡金属Fe元素进行自旋极化的总能量计算，能量计算精度取为平均每个原子0.01 eV.通过分析分波能带展宽与能带电子对总能量的贡献，讨论了在不同压强范围下第一性原理计算时Fe原子芯态与价态的合理划分.结果显示，当压强增加到约140 GPa时，3p电子对总能的贡献将不能忽略，而在地心压强下，3 s电子的贡献可以忽略.关键词：第一性原理计算高压芯态与价态
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| 关 键 词： | 第一性原理计算 高压 芯态与价态 |
| 文章编号： | 1000-3290/2006/55(12)/6589-06 |
| 收稿时间： | 2005-09-16 |
| 修稿时间： | 2005-09-162006-06-30 |
The division of iron''s core and valence states under high pressures via first-principles calculation |
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| Sun Bo,Liu Shao-Jun,Zhu Wen-Jun. The division of iron''s core and valence states under high pressures via first-principles calculation[J]. Acta Physica Sinica, 2006, 55(12): 6589-6594 |
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| Authors: | Sun Bo Liu Shao-Jun Zhu Wen-Jun |
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| Affiliation: | 1.Department of Physics, Beifing Normal University, Beifing 100875, China; 2 . Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China |
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| Abstract: | We performed first-principles calculation for the body-centered cubic iron based on density-function theory, employing the pseudopotentionals and plane-wave method. We set the computational precision of the energy of one atom to 0.01 eV and make the spin-polarized total-energy calculation. The calculated results show that the 3p state should be treated as valence state when pressure is higher than 140 GPa, while the contribution to the total energy due to the dispersion of 3s state can be ignored for the whole range of earth's core condition. |
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| Keywords: | first-principles calculation high pressure core and valence states |
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