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 band structures (solid black lines) and the projection of the electronic states on the level of GGA with opt-B88-vdW correction for the two common polytypes of NbS₂: (a) 2H and (b) 3R phases. The orbital contributions are proportional to the sizes of the colored balls, as indicated in the legend: S p_z (blue), Nb d_z² (green), and Nb d_xy/d_{x² − y²} (red).