We have employed first-principles calculations of density functional theory (DFT) with GGA and GGA+U exchange correlation to study structural, magnetic, and electronic properties of chromium nitride (CrN) in the rock salt (NaCl) structures. The obtained data from DFT calculations is used as an input in high-temperature series expansions (HTSEs) combined with the Padé approximants (PA) method and Monte Carlo simulation (MC) for the Ising model to investigate the magnetic properties of CrN. The obtained results show that CrN is more stable in the antiferromagnetic order, and undergoes structural and magnetic transitions from an antiferromagnetic NaCl structure to a nonmagnetic Pnma phase at 201 GPa. The density of states (DOS) with GGA approach shows that CrN has a metallic behavior in both FM and AFM configurations whereas with GGA+U CrN is semiconductor in AFM and half-metallic in FM order. The Neel temperature (T_N) obtained by HTSE and MC is in agreement with available experimental data.

我们已经利用密度泛函理论（DFT）的第一性原理计算与GGA和GGA + U交换相关性来研究岩盐（NaCl）结构中氮化铬（CrN）的结构，磁性和电子性质。从DFT计算获得的数据用作高温串联膨胀（HTSE）的输入，结合伊斯模型的Padé近似值（PA）方法和蒙特卡洛模拟（MC）来研究CrN的磁性。所得结果表明，CrN在反铁磁顺序中更稳定，并且在201 GPa下经历了从反铁磁NaCl结构到非磁性Pnma相的结构和磁性转变。GGA方法的态密度（DOS）表明CrN在FM和AFM两种配置中均具有金属性能，而GGA + U时CrN在AFM中为半导体，在FM顺序中为半金属。尼尔温度（HTSE和MC获得的T _N）与可用的实验数据一致。