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标题: 求助：钙钛矿，pseudo-cubic能不能用cubic的高对称点路径算能带呢 [打印本页]

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Author: shinkon 时间: 2022-9-13 01:22
标题: 求助：钙钛矿，pseudo-cubic能不能用cubic的高对称点路径算能带呢
今天从一些文献里了解到了这么一个github项目：https://github.com/WMD-group/hybrid-perovskites
该项目的README提到：

Source

For the ‘pseudo-cubic’ phases the starting point is a standard cubic ABX3 perovskite structure (all internal positions fixed by the space group). The 'A' site is replaced by a molecule, which lowers the symmetry and allows distortions of the BX6 octahedra. The final structures have been obtained following an iterative procedure with small ion displacements (ISIF = 2 in VASP) using a Quasi-Newton algorithm and the PBEsol exchange-correlation functional.

Note: A discussion of perovskite structures: [color=var(--color-accent-fg)]http://thelostelectron.wordpress.com/2014/06/22/crystal-structures-of-hybrid-perovskites-are-not-0k//

N.B. For property calculations, always re-optimise a crystal structure using your own calculation setup (and exchange-correlation functional).

按我最近调研的文献和这里讲到的，MAPbX3钙钛矿应该不可能是Pm3m的cubic了，但不少文献里能带图的高对称点仍然是与其他立方晶系钙钛矿一样的对称点（R X M）我就想请教一下，我是否能将获得的pseudo立方结构依然沿用该高对称点路径进行计算呢？

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