-MnO2高压相的从头计算模拟

李玉娟; 巫翔; 秦善; 吴自玉

doi:10.11858/gywlxb.2006.03.011

-MnO2高压相的从头计算模拟

doi: 10.11858/gywlxb.2006.03.011

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

详细信息

通讯作者:
巫翔

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出版历程
- 收稿日期: 2005-09-09
- 修回日期: 2005-12-13
- 发布日期: 2006-09-05

Ab Initio Studies of High-Pressure Transformations in -MnO2

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

More Information

Corresponding author: WU Xiang

摘要

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-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。
- 从头计算 /
- 金红石结构 /
- 二氧化锰 /
- 压致相变
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.
- ab initio /
- rutile-type structure /
- manganese dioxide /
- pressure-induced phase transition

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