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High-Throughput Screening of Magnetic Antiperovskites
Chemistry of Materials ( IF 7.2 ) Pub Date : 2018-09-19 00:00:00 , DOI: 10.1021/acs.chemmater.8b01618 Harish K. Singh 1 , Zeying Zhang 1, 2 , Ingo Opahle 1 , Dominik Ohmer 1 , Yugui Yao 2 , Hongbin Zhang 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2018-09-19 00:00:00 , DOI: 10.1021/acs.chemmater.8b01618 Harish K. Singh 1 , Zeying Zhang 1, 2 , Ingo Opahle 1 , Dominik Ohmer 1 , Yugui Yao 2 , Hongbin Zhang 1
Affiliation
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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.
中文翻译：
磁性抗钙钛矿的高通量筛选
像钙钛矿材料一样，抗钙钛矿显示出许多有趣的物理特性。在这项工作中，我们进行了高通量密度泛函理论计算，以评估磁性抗钙钛矿化合物的稳定性。我们筛选了630立方抗钙钛矿M 3XZ（M = Cr，Mn，Fe，Co和Ni； Z = C，N；并且X是从Li到Bi的元素之一，稀有气体和4f稀土金属除外），以验证实验已知的相并预测新颖的系统。考虑了热力学，机械和动力学稳定性，分别通过用凸包，弹性常数和声子色散评估地层能量来获得热稳定性。迄今尚未在ICSD数据库中报告的11种抗钙钛矿达到了所有已经提到的稳定性标准，这表明它们有可能以整体相的形式合成。已经提到的稳定性标准的软化导致了超过50种潜在的新材料，其中可能以薄膜或相关结构的形式进行合成。
更新日期：2018-09-19
中文翻译：
磁性抗钙钛矿的高通量筛选
像钙钛矿材料一样，抗钙钛矿显示出许多有趣的物理特性。在这项工作中，我们进行了高通量密度泛函理论计算，以评估磁性抗钙钛矿化合物的稳定性。我们筛选了630立方抗钙钛矿M 3XZ（M = Cr，Mn，Fe，Co和Ni； Z = C，N；并且X是从Li到Bi的元素之一，稀有气体和4f稀土金属除外），以验证实验已知的相并预测新颖的系统。考虑了热力学，机械和动力学稳定性，分别通过用凸包，弹性常数和声子色散评估地层能量来获得热稳定性。迄今尚未在ICSD数据库中报告的11种抗钙钛矿达到了所有已经提到的稳定性标准，这表明它们有可能以整体相的形式合成。已经提到的稳定性标准的软化导致了超过50种潜在的新材料，其中可能以薄膜或相关结构的形式进行合成。
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