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, †}

Calculated enthalpy differences (ΔH) of the experimentally synthesized phases (1T, 2H, and 3R) relative to the theoretically predicted I4/mmm phase under hydrostatic pressure.