Magnetic behavior in AlxCr1-xN ternary system: a computational calculation

摘要

Computational calculations based on density functional theory were used to study the structural, electronic, and magnetic properties of the Al_(0,25)Cr_(0.75)N, Al_(0,50)Cr_(0.50)N, and Al_(0,75)Cr_(0.25)N in the wurtzite phase. The calculations were carried out by means of the pseudopotential method, employing computational Quantum Wien2k package. We found that the variation of the lattice constant with respect to Al concertation follow the Vegard's low. In addition, the density states reveal that three compounds have a metallic ferromagnetic behavior, with a total magnetic moment of total 9.25 μ_β/cell, 3.35 μ_β/cell, and 3.15 μ_β/cell, respectively. This magnetic behavior is mainly dominated by 3d-Cr orbital with a minor contribution of 2p-N orbitals.