面向刚体晶体的对称性晶体结构预测方法。

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
Qi Zhang, Amitava Choudhury, Aleksandr Chernatynskiy
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引用次数: 0

摘要

我们开发了一种有效的晶体结构预测(CSP)方法,用于期望的化学成分,特别适用于具有重复分子或刚体的化合物。我们将这种方法应用于两种金属硫族化合物:li3ps4和Na6Ge2Se6,将ps4作为四面体刚体处理,将ge2se6作为乙烷类二聚体刚体处理。最初的实验不仅确定了这些化合物的实验观察结构,而且发现了一些新的相,包括新的锡酸盐型li3ps4结构和na6ge2se6的潜在亚稳结构,根据密度功能理论(DFT)计算,其能量明显低于观察相。我们将我们的结果与使用USPEX获得的结果进行了比较,USPEX是一种利用遗传算法的流行CSP包。两种方法都预测了两种化合物中相同的最低能结构。然而,我们的方法在预测亚稳结构方面表现出更好的性能。该方法是用Python代码实现的,可以在https://github.com/ColdSnaap/sgrcsp.git上找到。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A symmetry-oriented crystal structure prediction method for crystals with rigid bodies.

We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides: Li3PS4and Na6Ge2Se6, treating PS4as a tetrahedral rigid body and Ge2Se6as an ethane-like dimer rigid body. Initial trials not only identified the experimentally observed structures of these compounds but also uncovered several novel phases, including a new stannite-type Li3PS4structure and a potential stable structure for Na6Ge2Se6that exhibits significantly lower energy than the observed phase, as evaluated by density functional theory calculations. We compared our results with those obtained using USPEX, a popular CSP package leveraging genetic algorithms. Both methods predicted the same lowest energy structures in both compounds. However, our method demonstrated better performance in predicting metastable structures. The method is implemented with Python code which is available athttps://github.com/ColdSnaap/sgrcsp.git.

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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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