The zinc-blende (ZB) and wurtzite (W) structures are the most common crystal forms of binary III-V compounds; however, little is known about the stability of the missing TI-V and III-Bi compounds. Using the state-of-the-art full-potential linearized augmented plane wave method, we investigate systematically the ground state structure of all the TI-V and III-Bi compounds by calculating the total energy of the ZB, W, and tetragonal (PbO) phases. We found that the PbO phase is the most stable for the heavier III-V compounds: TISb, TIBi, and InBi.
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