Polymorph exploration of bismuth stannate using first-principles phonon mode mapping,Chemical Science

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Polymorph exploration of bismuth stannate using first-principles phonon mode mapping
Chemical Science ( IF 7.6 ) Pub Date : 2020-07-06 , DOI: 10.1039/d0sc02995e
Warda Rahim _{1,

2} , Jonathan M Skelton ₃ , Christopher N Savory _{1,

2} , Ivana R Evans ₄ , John S O Evans ₄ , Aron Walsh _{5,

6} , David O Scanlon _{1,

2,

7}

Affiliation

Accurately modelling polymorphism in crystalline solids remains a key challenge in computational chemistry. In this work, we apply a theoretically-rigorous phonon mode-mapping approach to understand the polymorphism in the ternary metal oxide Bi₂Sn₂O₇. Starting from the high-temperature cubic pyrochlore aristotype, we systematically explore the structural potential-energy surface and recover the two known low-temperature phases alongside three new metastable phases, together with the transition pathways connecting them. This first-principles lattice-dynamics method is completely general and provides a practical means to identify and characterise the stable polymorphs and phase transitions in materials with complex crystal structures.

中文翻译：

使用第一原理声子模式映射探索锡酸铋的多晶型

准确模拟晶体固体的多态性仍然是计算化学中的一个关键挑战。在这项工作中，我们应用理论上严格的声子模式映射方法来理解三元金属氧化物Bi ₂ Sn ₂ O ₇的多晶型。从高温立方烧绿石的优质型开始，我们系统地探索了结构势能面，并恢复了两个已知的低温相以及三个新的亚稳态相，以及连接它们的转变路径。这种第一原理晶格动力学方法是完全通用的，并提供了一种实用的方法来识别和表征具有复杂晶体结构的材料中的稳定多晶型物和相变。

更新日期：2020-08-05

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