Efficient first-principles prediction of solid stability: Towards chemical accuracy
Efficient first-principles prediction of solid stability: Towards chemical accuracy
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DOI：
10.1038/s41524-018-0065-z
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发表时间：
2018-03-09
影响因子：
9.7
通讯作者：
Sun, Jianwei
中科院分区：
文献类型：
--
作者：
Zhang, Yubo;Kitchaev, Daniil A.;Sun, Jianwei
材料稳定性问题对于凝聚态物理学和材料科学中任何系统性质的分析都是至关重要的。评价化学稳定性的能力，即，化学计量是否在某些化学环境中持续存在以及结构选择，即化学计量将采用什么晶体结构，对于材料合成、反应性和性质的预测是至关重要的。在这里，我们证明了密度泛函理论，最近开发的强约束和适当规范（扫描）功能，已经先进到一个点，这两个方面的稳定性问题可以可靠和有效地预测主族化合物，而过渡金属化合物得到改善，但仍然是一个挑战。因此，SCAN为元素周期表的重要部分提供了一个强大的模型，为开发新材料和研究精细相变提供了机会，即使在基本上未探索的系统中，几乎没有实验数据。
The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.