CuAlxCr1-xS2 (X= 0.25, 0.75) DISULFIDES A COMPUTATIONAL CALCULATION OF PHYSICAL PROPERTIES

In this work the results of study of structural, electronic, and magnetic properties of alloys system CuAlxCr1-xS2 (x = 0.25 and 0.75) in the chalcopyrite are reported. The calculations were performed using spin-polarized density functional theory along with pseudopotential method. After of relaxation structural calculations we found that lattices constant of the CuAl0.25Cr0.75S2 and CuAl0.75Cr0.25S2 were a = 5.309(1) Å and a = 5.320(3) Å, respectively. The studies of the electronic properties show that these alloys have a metallic and antiferromagnetic behavior and present magnetic moments of 4.39 µβ/cell and 4.19 µβ/cell, respectively. The density of states analyzes reveal that the half-metallic and antiferromagnetic character comes from hybridization between Cr-d, Cu-d y S-p states that cross the Fermi Level.