High-throughput screening for antiferromagnetic Heusler compounds using density functional theory
High-throughput screening for antiferromagnetic Heusler compounds using density functional theory
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DOI：
10.1103/physrevmaterials.1.034404
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发表时间：
2017-08
影响因子：
3.4
通讯作者：
Jan Balluff;Kevin Diekmann;G. Reiss;M. Meinert
中科院分区：
文献类型：
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作者：
Jan Balluff;Kevin Diekmann;G. Reiss;M. Meinert
常用的反铁磁体含有昂贵的贵金属，这限制了它们的适用性。因此，大规模应用需要由丰富元素制成的新型材料，例如在自旋电子器件中。我们提出了一种基于密度泛函理论计算的组合、高通量方法来寻找这种新的反铁磁体。通过筛选三元 Heusler 化合物的反铁磁相，证明了该方法的强大功能。我们利用 AFLOWLib，这是一个包含超过一百万个三元相的计算材料数据库。其中我们鉴定出 291 种潜在稳定的磁性霍斯勒化合物。通过明确检查反铁磁构型，我们识别出 70 种反铁磁赫斯勒化合物。与现有实验数据的比较表明，该方法具有优异的选择性：所有已知的反铁磁赫斯勒化合物都被正确识别，并且没有材料被错误地指定为反铁磁基态。通过计算尼尔温度，我们预测了 21 种尼尔温度高于室温的反铁磁赫斯勒化合物。
Commonly used antiferromagnets contain expensive precious metals, which limits their applicability. Novel materials that are made of abundant elements are thus required for a large scale application, e.g., in spintronic devices. We propose a combinatorial, high-throughput approach based on density functional theory calculations to search for such new antiferromagnets. The power of the method is demonstrated by screening the ternary Heusler compounds for antiferromagnetic phases. We utilize the AFLOWLib, a computational materials database that contains over one million ternary phases. Among these we identify 291 potentially stable magnetic Heusler compounds. By explicitly checking for antiferromagnetic configurations we identify 70 antiferromagnetic Heusler compounds. Comparison with available experimental data shows that the method has excellent selectivity: all known antiferromagnetic Heusler compounds are correctly identified and no material is erroneously assigned an antiferromagnetic ground state. By calculating the Neel temperatures we predict 21 antiferromagnetic Heusler compounds with a Neel temperature above room temperature.