抗血小板
密度泛函理论
材料科学
双金属片
声子
理论(学习稳定性)
磁性
铁磁性
凸壳
色散(光学)
化学稳定性
金属间化合物
人口
吞吐量
纳米技术
凝聚态物理
计算化学
化学
热力学
氮化物
复合材料
物理
正多边形
量子力学
冶金
计算机科学
合金
金属
图层(电子)
人口学
社会学
机器学习
电信
无线
几何学
数学
作者
Harish K. Singh,Zeying Zhang,Ingo Opahle,Dominik Ohmer,Yugui Yao,Hongbin Zhang
标识
DOI:10.1021/acs.chemmater.8b01618
摘要
Like perovskite materials, antiperovskites display many intriguing physical properties. In this work, we carried out high-throughput density functional theory calculations to evaluate the stability of magnetic antiperovskite compounds. We screened 630 cubic antiperovskites M3XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi except noble gases and 4f rare-earth metals) in order to validate the experimentally known phases and to predict novel systems. Thermodynamical, mechanical, and dynamical stabilities are considered, which are obtained by evaluating the formation energy with convex hull, elastic constants, and phonon dispersion, respectively. Eleven antiperovskites so far not reported in the ICSD database fulfill all the already-mentioned stability criteria, suggesting that their synthesis as bulk phases is likely. A softening of the already-mentioned stability criteria results in more than 50 potentially new materials, where synthesis as thin film or in related structures may be possible. The chemical trends in the stability are analyzed on the basis of the crystal orbital Hamilton population.
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