Abstract
First principles full-potential linearized augmented plane wave method with local density approximation (LDA) was applied to calculate the ground state properties of ReSi1.75 crystal. Optimized results show that the equilibrium lattice constant of ReSi1.75 is smaller than experimental data by about 0.6%. On the basis of LDA results, LDA+U method was used to calculate the electronic structure. When Ueff=U-J=4.4eV, ReSi1.75 has a narrow gap semiconductor band structure with an indirect gap of 0.12 eV and a direct gap of 0.36eV. Effective mass calculation shows the highly anisotropic character of ReSi1.75 crystals. The density of sates changes sharply near Fermi level，thus the thermoelectric properties can be improved by doping.
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.
