Electronic structure and phase transition engineering in NbS<sub>2</sub>: Crucial role of van der Waals interactions

Electronic structure and phase transition engineering in NbS₂: Crucial role of van der Waals interactions

Wang Wei¹, Lei Wen¹, Zheng Xiaojun¹, Li Huan¹, Tang Xin², Ming Xing^{1, †}

Electronic band structure and density of states of I4/mmm-NbS₂ at (a) 31 GPa and (b) 32 GPa. The colors of the band structure denote the contributions from Nb d (red) and S p (blue) states, and strong hybridizations between them.