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, †}

The DFT-derived electronic band structures of ZrX (X = S, Se, Te): (a)–(c) without the SOC effect and (d)–(f) with the SOC effect. The Fermi level is set to the zero energy.