The ZrCuSiAs materials have many interesting physical properties and have been extensively studied in recent decades. Recently, two Mn-based ZrCuSiAs-type pnictides, i.e. ThMnAsN and ThMnPN, have been synthesized in the experiment, which shows the anti-ferromagnetic properties. Motived by the experiment, we here perform a comprehensive investigation on their elastic, electronic, and magnetic properties by the density functional theory and Monte Carlo simulations. Our calculations show that ThMnAsN and ThMnPN are both antiferromagnetic semiconductors. The magnetic ground state of both materials is the C-type anti-ferromagnetism and their bandgaps are about 0.47 eV and 0.61 eV for ThMnAsN and ThMnPN, respectively. The Monte Carlo simulated Néel temperatures of ThMnAsN and ThMnPN are 57 K and 55 K, respectively. These results are well consistent with the experimental results. Our work not only reveals the physical essence of the two newly synthesized materials but also could help to the understanding of the magnetic behaviors of other ZrCuSiAs-type compounds.

中文翻译：

---

ThMnAsN和ThMnPN电学和磁学性质的第一性原理研究

ZrCuSiAs 材料具有许多有趣的物理特性，并且在最近几十年中得到了广泛的研究。最近在实验中合成了两种Mn基ZrCuSiAs型磷化物，即ThMnAsN和ThMnPN，具有反铁磁性。受实验的启发，我们在这里通过密度泛函理论和蒙特卡罗模拟对它们的弹性、电子和磁特性进行了全面的研究。我们的计算表明，ThMnAsN 和 ThMnPN 都是反铁磁半导体。两种材料的磁性基态为CThMnAsN 和 ThMnPN 的 - 型反铁磁性及其带隙分别约为 0.47 eV 和 0.61 eV。蒙特卡罗模拟的 ThMnAsN 和 ThMnPN 的 Néel 温度分别为 57 K 和 55 K。这些结果与实验结果很好地吻合。我们的工作不仅揭示了这两种新合成材料的物理本质，而且有助于理解其他 ZrCuSiAs 类化合物的磁行为。