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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 (TN) obtained by HTSE and MC is in agreement with available experimental data. [ABSTRACT FROM AUTHOR]

In this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results. [ABSTRACT FROM AUTHOR]