| β-MnO2高压相的从头计算模拟 |
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| 引用本文： | 李玉娟,巫翔,秦善,WU Zi-Yu,吴自玉.β-MnO2高压相的从头计算模拟[J].高压物理学报,2006,20(3):285-290. |
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| 作者姓名： | 李玉娟 巫翔 秦善 WU Zi-Yu 吴自玉 |
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| 作者单位： | 1. 北京大学地质学系,北京,100871
2. 中国科学院高能物理研究所同步辐射室,北京,100049 |
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| 基金项目： | 国家自然科学基金(40272023) |
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| 摘 要： | 基于密度泛函理论（DFT），用完全势能线性缀加平面波方法（FPLAPW）计算模拟了MnO2的同质多相变体（金红石型结构、CaCl2型结构、黄铁矿型结构），通过计算，预测了β-MnO2在5 GPa时从金红石型结构转变为CaCl2型结构，在20 GPa时进一步转变为黄铁矿型结构。另外，还总结和比较了几种金红石型结构二氧化物的压致相变特点，得出第Ⅳ主族元素的金红石型结构氧化物有很好的规律性，发生的相变序列基本一致；并随着金属阳离子半径的增大，发生相变的压力值也相应地递减，各氧化物的体积模量值相应地减小。
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| 关 键 词： | 从头计算 金红石结构 二氧化锰 压致相变 |
| 文章编号： | 1000-5773（2006）03-0285-06 |
| 收稿时间： | 2005-09-09 |
| 修稿时间： | 2005-12-13 |
Ab Initio Studies of High-Pressure Transformations in β-MnO2 |
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| WU Zi-Yu.Ab Initio Studies of High-Pressure Transformations in β-MnO2[J].Chinese Journal of High Pressure Physics,2006,20(3):285-290. |
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| Authors: | WU Zi-Yu |
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| Institution: | 1. Department of Geology, Peking University, Beijing 100871, China ; 2.Beijing Synchrotron Radiation Facility, Institute of High Energy Physics,Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | First-principle calculations of MnO2 polymorphisms (rutile-type, CaCl2-type and pyrite-type) have been carried out with the full potential linearized augmented plane wave (FPLAPW) method. Through the calculations, we predict that the rutile-type MnO2 can transform to CaCl2-type at 5 GPa, and then transform to pyrite-type at 20 GPa. Furthermore, we summary the characteristic of several rutile-structure metal dioxide phases transformation under high pressure and conclude that the group Ⅳ element dioxides have similar sequence of the phase transition. In general, the pressure induced phase transformations of these group Ⅳ element dioxide take place at lower pressure with the increase of cations radii and decrease of the value of bulk moduli. |
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| Keywords: | ab initio rutile-type structure manganese dioxide pressure-induced phase transition |
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