First-principles calculation of the electronic structure, chemical bonding, and thermodynamic properties of <em> β</em>-US<sub>2</sub>

First-principles calculation of the electronic structure, chemical bonding, and thermodynamic properties of β-US₂

Li Shi-Chang^a), Zheng Yuan-Lei^a), Ma Sheng-Gui^a), Gao Tao†^a), Ao Bing-Yun‡^b)

Calculated (a) charge density and (b) charge density difference contour plots from the GGA + U calculation for β -US₂ (in the units of e/Å³) alone the (001) plane.