Abstract
The structural and electronic properties of I4/mmm XSi2 (X = Cr, Mo and W) are systematically studied by first-principles calculation. First, the dynamical stability of XSi2 (X = Cr, Mo and W) is verified by the phonon spectrums, the thermal stability is confirmed by the ab initio molecular dynamics simulations (AIMD) at 300 K and the mechanical stability is affirmed by the calculated elastic constants. Electronic structure computations uncover the clear drum-head-like surface states and the topological nodal lines (TNLs) which are close to the Fermi level EF and Γ centered in the Brillouin zone (BZ). Further investigations indicate the band structures and the TNLs are robust against the spin-orbit coupling (SOC), the biaxial and uniform strains, which is beneficial to experimental observation. Our results suggest tetragonal CrSi2, MoSi2 and WSi2 are ideal transition metal silicides to study the TNLs and drum-head-like surface states for topological physics.
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.
