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First-principles study of the magnetic and electronic properties of ACr2As2 (A = Sr, Ba)
Journal of Magnetism and Magnetic Materials ( IF 2.7 ) Pub Date : 2019-04-01 , DOI: 10.1016/j.jmmm.2018.12.029
Wenqi Zhou , Ping Hu , Shuwei Li , Shuxiang Wu

Abstract We report a detailed density functional theory investigation for ACr2As2 (A = Sr, Ba), which are isostructural to their iron counterparts AFe2As2, parent compounds of iron-based superconductors. The calculated results for these two compounds are quite similar, indicating that the A site ions have only a relatively small impact on the magnetic and electronic structures. It is found that both ACr2As2 favor an itinerant antiferromagnetic ground state with G-type spin arrangement, and possess a sizable magnetocrystalline anisotropy energy with the easy axis directed along the c axis perpendicular to the CrAs plane. Furthermore, the optimized lattice constants and internal atomic parameter of ACr2As2 are found to be sensitive to magnetic ordering, which implies the presence of a magnetostructural coupling effect.

中文翻译:

ACr2As2 (A = Sr, Ba) 磁性和电子特性的第一性原理研究

摘要 我们报告了 ACr2As2 (A = Sr, Ba) 的详细密度泛函理论研究,ACr2As2 与铁基超导体的母体化合物 AFe2As2 具有同构。这两种化合物的计算结果非常相似,表明 A 位离子对磁性和电子结构的影响相对较小。结果表明,两种 ACr2As2 都偏向于具有 G 型自旋排列的流动反铁磁基态,并且具有相当大的磁晶各向异性能量,易磁化轴沿 c 轴方向垂直于 CrAs 平面。此外,发现优化的 ACr2As2 晶格常数和内部原子参数对磁序敏感,这意味着存在磁结构耦合效应。
更新日期:2019-04-01
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