Abstract
We have analyzed the magnetic stability; antiferromagnetic spin ordering; electronic, magnetic and thermodynamic properties of CaCr2Sb2 compound using the framework of density functional theory (DFT) with full-potential augmented-plane wave (FP-APW) method within the generalized gradient (PBE-GGA, Tran-Blaha modifies GGA) plus Hubbard potential U (GGA+U) functional as exchange correlation potentials. We have clearly specified that the antiferromagnetic state is most favorable for CaCr2Sb2 as compared to other configurations at their structural relaxed lattice parameters. In antiferromagnetic (AFM) spin configuration, a Cr atom is shown to be in an impressive state of CaCr2Sb2 compound. Based on its band structures and density of state (DOS), CaCr2Sb2 has a metallic character in paramagnetic (PM) and antiferromagnetic phase (AFM). From projected densities of states, it is considered that the primarily bonding is achieved throughout hybridization of Cr (3d) with Sb (p) states. Moreover, pressure and temperature contingent thermodynamic parameters are calculated in the range of 0 to 1000 K and 0 to 18 GPa for temperature and pressure, respectively, with a step range of 3 GPa, respectively. The total magnetic moment of CaCr2Sb2 is confirmed to be 0.00008/4.07 mu (B) in the antiferromagnetic/ferromagnetic configuration respectively using GGA+Uwhere its major contribution originates from Cr atoms.