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We have performed first principles study for bismuth crystal structure atpressure from 0~14 GPa based on structure search and quasi-harmonicapproximation. A new stable phase with Pbcm symmetry is predicted by structuresearch method. We find that the most stable structures of bismuth at 0 K areR-3m(0 ~ 3.29 GPa), Pbcm (3.29 GPa ~ 4.91 GPa), Cmce (4.91 GPa ~ 10.57 GPa) andIm-3m ( > 10.57 GPa), respectively. By quasi-harmonic approximation, wepredicted the phase diagram of bismuth from first principles calculations. Wefound that the phase transition pressure reduces with increasing temperature.Our calculation agrees with the trend of experimental phase diagram. The P4/nccmodel structure for the incommensurate Bi-III phase is not a stable phase inour calculation. A better model for the Bi-III phase is still needed. We alsonote that the spin-orbital interaction is very important for phase-diagramsimulation of bismuth. By using first principle based structure search method,we successfully determine the low temperature high pressure phase diagram ofbismuth, showing that the structure search method can effectively find the moststable structure of given material at high pressure even with high Z elements.

A first principles study of high pressure phase diagram of bismuth at 0 ~14 GPa based on structure search and quasi-harmonic approximation