CuAlxCr1-xS2 (X= 0.25, 0.75) DISULFIDES A COMPUTATIONAL CALCULATION OF PHYSICAL PROPERTIES
Journal: International Journal of Mechanical and Production Engineering Research and Development (IJMPERD ) (Vol.10, No. 6)Publication Date: 2020-12-31
Authors : MIGUEL J. ESPITIA R JOHN H. DIAZ F; OCTAVIO SALCEDO PARRA;
Page : 9-12
Keywords : DFT; CuAl1-xCr1-xS2 alloys; structural and electronic properties;
Abstract
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.
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