Shui-Li Zhang

A Comprehensive First‐Principles Investigation of the Structural and Physical Properties of the Complete Bismuth Oxyhalide Family BiOX (X = F, Cl, Br, I)

First‑principles DFT calculations systematically investigate the structural, electronic, elastic, thermodynamic, and optical properties of the complete BiOX (X  =  F, Cl, Br, I) family. All compounds adopt a tetragonal P 4/ nmm layered structure, with lattice constants increasing monotonically with halogen size...