Abstract Full-potential augmented plane waves (FP-APW) method is applied to determine the electronic band profiles and magneto-electronic properties of XCu2P2 (X = Ca, Sr) compounds. We have adopted Perdew, Burke and Ernzerhof's generalized gradient approximation (PBE-GGA) along with GGA plus Hubbard U parameter method (GGA+U) as exchange correlation potentials. The physical properties of interest for XCu2P2 (X = Ca, Sr) compounds were analyzed for the first time in the Zintl phase of tetragonal structure with space group I4/mmm (No. 139). From the structural parameters we have found that ferromagnetic phase is more stable as compared to paramagnetic and antiferromagnetic phase. Electronic band profiles predict the metallic nature of these compounds in FM phase. The projected densities of states computed in this work recognize that the bonding is accomplished through hybridization of Cu-3d with P-p states. The evaluated magnetic moments support weak ferromagnetism in these compounds. The compounds of interest are thermodynamically stable. In addition, the cohesive energies and Curie temperatures of the studied compounds were also predicted. Metallic and ferromagnetic nature of XCu2P2 (X = Ca, Sr) compounds predict the important of these compounds in spintronic devices.

中文翻译：

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三元 XCu2P2 (X = Ca, Sr) 化合物的电子能带分布和磁电子特性：从 ab initio 计算的见解

摘要 采用全电位增强平面波（FP-APW）方法测定了XCu2P2（X=Ca，Sr）化合物的电子能带分布和磁电子特性。我们采用 Perdew、Burke 和 Ernzerhof 的广义梯度近似 (PBE-GGA) 以及 GGA 加哈伯德 U 参数方法 (GGA+U) 作为交换相关势。XCu2P2 (X = Ca, Sr) 化合物的物理性质首次在空间群为 I4/mmm 的四方结构的 Zintl 相中进行了分析（编号 139）。从结构参数我们发现，与顺磁和反铁磁相相比，铁磁相更稳定。电子能带剖面预测这些化合物在 FM 相中的金属性质。在这项工作中计算的状态的投影密度认识到，键合是通过 Cu-3d 与 Pp 状态的杂化来实现的。评估的磁矩支持这些化合物的弱铁磁性。感兴趣的化合物是热力学稳定的。此外，还预测了所研究化合物的内聚能和居里温度。XCu2P2 (X = Ca, Sr) 化合物的金属和铁磁性质预示着这些化合物在自旋电子器件中的重要性。