Abstract
The electronic structure and high pressure structural phase transition of SmTe and SmPo have been studied by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is obtained and it is found that these compounds are stable in NaCl-type (B1-phase) structure and transform to CsCl-type (B2-type) structure. The transition pressure of SmTe and SmPo are found to be 6.6 GPa and 8.6 GPa respectively. We have also calculated lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS). From energy band diagram, we observed that these compounds exhibit weakly metallic behaviour. The calculated values of lattice parameter and bulk modulus agree well with the available data.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.