Abstract We have employed the first-principles calculations of density functional theory (DFT) using the generalized gradient approximation (GGA) to investigate the structural, magnetic and electronic properties of CrAs of zinc-blende structure (ZB-CrAs). The obtained results show that ZB-CrAs is more stable in the ground state with a ferromagnetic (FM) configuration. Density of States (DOS) calculations show a half-metallic behavior in FM configuration with a magnetic moment of 3 . 00 μ B and metallic behavior in antiferromagnetic (AFM) configuration. Under the pressure, the CrAs undergoes structural and magnetic transitions from a ferromagnetic ZB-CrAs structure to an antiferromagnetic Pnma structure at 5 GPa. The obtained data from DFT calculations are used as input data in Monte Carlo simulation with Potts model and mean field theory to calculate the Curie temperature ( T C ) . The obtained values of Tc by Monte Carlo simulation and mean field theory are well above 400K.

中文翻译：

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闪锌矿结构中 CrAs 的结构、磁性和相稳定性：通过第一性原理计算和蒙特卡罗模拟研究

摘要 我们利用广义梯度近似 (GGA) 的密度泛函理论 (DFT) 的第一性原理计算来研究闪锌矿结构 (ZB-CrAs) 的 CrAs 的结构、磁性和电子特性。获得的结果表明，ZB-CrAs 在具有铁磁 (FM) 配置的基态下更稳定。态密度 (DOS) 计算显示磁矩为 3 的 FM 配置中的半金属行为。00 μ B 和反铁磁 (AFM) 配置中的金属行为。在压力下，CrAs 在 5 GPa 下经历从铁磁 ZB-CrAs 结构到反铁磁 Pnma 结构的结构和磁性转变。从 DFT 计算中获得的数据被用作蒙特卡罗模拟的输入数据，采用 Potts 模型和平均场理论来计算居里温度 (TC)。通过蒙特卡罗模拟和平均场理论获得的 Tc 值远高于 400K。