Eur. Phys. J. Plus (2021) 136: 371
https://doi.org/10.1140/epjp/s13360-021-01356-5

Regular Article

Electronic band profiles, magnetic stability, antiferromagnetic spins ordering and thermodynamics properties of novel antiferromagnet CaCr₂Sb₂

¹ Materials Modelling Lab, Department of Physics, Islamia College University, Peshawar, Pakistan
² Material Modeling and Simulation Lab, Department of Physics, Women University of Azad, Jammu & Kashmir Bagh, Pakistan
³ Institute of Chemical Science, University of Peshawar, Peshawar, KPK, Pakistan
⁴ Department of Physics, University of Peshawar, Peshawar, Pakistan
⁵ Chemical Engineering Department, College of Engineering, King Saud University Riyadh, Riyadh, Saudi Arabia
⁶ Physics and Astronomy Department, College of Science, King Saud University Riyadh, Riyadh, Saudi Arabia

^b hayatphys@gmail.com, hayatullahphys@wuajk.edu.pk

Received: 23 November 2020
Accepted: 24 March 2021
Published online: 8 April 2021

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 μ_B in the antiferromagnetic/ferromagnetic configuration respectively using GGA + Uwhere its major contribution originates from Cr atoms.