Abstract
The electronic structural and mechanical properties for hexagonal structure of unpolarized TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature ( ) is higher for spin-polarized TiS2Cr.
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.
