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, †}

Variations of the (a) enthalpy, (b) energy, (c) lattice constants, and (d) interlayer and intralayer Nb–S bond lengths as a function of pressure for the I4/mmm phase up to 80 GPa. The inset in (d) shows the structure of HP I4/mmm phase. The transition region is highlighted around 31–32 GPa.