Abstract
By using the density functional theory (DFT), we explored ferromagnetic and electronic transport aspects of CaM2S4 (M = Ti, Cr) spinels. For both spinels, we used PBEsol generalized gradient approximation (GGA) to investigate structural parameters and noted that studied spinels are good compared with the existing parameters. A novel exchange correlation potential, modified Becke and Johnson (mBJ), was utilized for the investigation of electronic, magnetic and transport aspects because we assure our predicting results of electronic bandgap to be consistent to the experiments. The energy difference between ferromagnetic and nonmagnetic states is calculated to check the structural stability of ferromagnetic state. Further, the calculations of band structures and density of state have been explored to check ferromagnetic nature of semiconductor spinels that was further confirmed on the basis of exchange splitting energy and magnetic parameters. In addition, exchange constants ([Formula: see text] and [Formula: see text]) and crystal field energy [Formula: see text] along with magnetic moments were also calculated. Our calculated results of magnetic parameters indicate that these spinels are considered as suitable candidate for spintronic applications. Furthermore, to check the reliability of these spinels in energy storage systems, the electronic transport aspects were calculated in detail.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
