Insight into the electronic structure, magnetic, and thermoelectric properties of transition metal pnictides KCr2L2 (K= Ca, Sr; L = P, As): As substitute source for renewing energy

Abstract

In this study, we have investigated the electronic structure, magnetic and thermoelectric properties of the antiferromagnetic (A-AFM) phase for ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds using the framework of full-potential augmented plane wave method within the generalized gradient (PBE-GGA) approximations. We determined that the presence of the A-AFM phase is more favorable among the possible spin phases at their relaxed lattice parameters. Based on the stable phase, we found that both Cr atoms are well modulated in AFM phase. Furthermore, we have investigated the thermoelectric properties for all investigated compounds from 50 K to 800 K. Our calculations suggest the SrCr2As2 and SrCr2P2 compound can obtain high figure of merit values ∼1 with optimized carrier concentration at lower temperature, indicating the strontium based compounds are promising candidate for low-temperature thermoelectric device. In all, our calculations discover the novel ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds with promising physical properties for potential spintronics and magnetic application.