Abstract We study the electronic structure and magnetic interactions of ten layered chromium tetragonal pnictides ACr2Pn2 (A = Ba, Sr, Ca, Sc, K, and Pn = As, P) using first-principle density functional theory calculations. The structural parameters such as lattice constants, internal atomic parameters, interatomic distances, and angles for these systems compare quite well with experimental results. DFT results indicate that the antiferromagnetic Neel-type order with AFM interlayer coupling is favorable on the chromium atoms for all studied conductor materials except for CaCr2As2 and KCr2As2 compounds that adopt the antiferromagnetic Neel-type order with FM interlayer coupling and the nonmagnetic order respectively. Exchange interaction parameters are calculated using the J1-J2-Jc Heisenberg model with in-plane nearest-neighbor (J1), in-plane next-nearest-neighbor (J2), and out-of-plane nearest-neighbor (Jc). The Neel temperatures of ACr2Pn2 conductor materials were also calculated using the Mean Field Approximation (MFA) and the Classical Monte-Carlo (CMC) simulation. In this series of compounds, the magnetic moment varies from 1.11 μB to 2.26 μB and is located around each Cr ion indicating an environment of itinerant magnetism.

中文翻译：

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ACr2Pn2 (A = Ba, Sr, Ca, Sc, K; Pn=As, P) 电子结构和磁性能的从头算研究

摘要 我们使用第一性原理密度泛函理论计算研究了十层铬四方 pnictides ACr2Pn2（A = Ba、Sr、Ca、Sc、K 和 Pn = As、P）的电子结构和磁相互作用。这些系统的晶格常数、内部原子参数、原子间距离和角度等结构参数与实验结果相当。DFT 结果表明，除了分别采用具有 FM 层间耦合的反铁磁 Neel 型有序和非磁性有序的 CaCr2As2 和 KCr2As2 化合物之外，具有 AFM 层间耦合的反铁磁 Neel 型有序对所有研究的导体材料的铬原子都是有利的。交换相互作用参数使用 J1-J2-Jc 海森堡模型与平面内最近邻 (J1) 计算，面内下一个最近邻 (J2) 和面外最近邻 (Jc)。还使用平均场近似 (MFA) 和经典蒙特卡罗 (CMC) 模拟计算了 ACr2Pn2 导体材料的尼尔温度。在这一系列化合物中，磁矩从 1.11 μB 到 2.26 μB 不等，并且位于每个 Cr 离子周围，表明存在流动磁性的环境。