Structural, elastic, and electronic properties of topological semimetal WC-type <i>MX</i> family by first-principles calculation

Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation

Ullah Sami^{1, 2}, Wang Lei^{1, 3}, Li Jiangxu^{1, 3}, Li Ronghan^{1, 3}, Chen Xing-Qiu^{1, †}

Electronic structures of HfSe. (a) Band structure without the SOC inclusion shows the band inversion between d_xz+d_yz and d x 2 − y 2 + d xy at K and the band inversion between d z 2 and d_xz+d_yz orbitals at the A point. (b) Band structure with the SOC inclusion. (c) The zoom-in visualization of TDNP1 and TDNP2 along the Γ–A direction in panel (b). (d) The zoom-in bands crossing one WP (0.27871, 0.27871, ±0.0100) around the Fermi level with the SOC inclusion.