Sampling Polymorphs of Ionic Solids using Random Superlattices.
Sampling Polymorphs of Ionic Solids using Random Superlattices.
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DOI：
10.1103/physrevlett.116.075503
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发表时间：
2015-09
影响因子：
8.6
通讯作者：
V. Stevanović
中科院分区：
文献类型：
--
作者：
V. Stevanović
多态性为发现新的功能材料提供了丰富和几乎未开发的空间。为了利用这种潜在的方法，既可以探索多态空间，又可以评估其可实现性。提出了一种为部分离子固体设计的方法。结构预测部分是通过对大量随机超晶格（RSLs）进行局部密度泛函理论弛豫来实现的，这些随机超晶格的原子随机分布在不同的平面上，有利于阳离子-阴离子配位。在MgO、ZnO和SnO_{2}上应用RSL采样，结果表明，给定结构的发生概率提供了其可实现性的度量，充分解释了这三种体系中实验观察到的亚稳态多晶态。
Polymorphism offers rich and virtually unexplored space for discovering novel functional materials. To harness this potential approaches capable of both exploring the space of polymorphs and assessing their realizability are needed. One such approach devised for partially ionic solids is presented. The structure prediction part is carried out by performing local density functional theory relaxations on a large set of random supperlattices (RSLs) with atoms distributed randomly over different planes in a way that favors cation-anion coordination. Applying the RSL sampling on MgO, ZnO, and SnO_{2} reveals that the resulting probability of occurrence of a given structure offers a measure of its realizability explaining fully the experimentally observed, metastable polymorphs in these three systems.