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Abstract
Calculation of the structural and electronic properties of Bi was carried out in the framework of density functio- nal theory (DFT). The graphs of energy vs. volume for some possible structures show that the most stable one is the rhombohedral; the others are metastable. We also found two phase transitions induced by pressure. The most important result of this research is the prediction about the existence of FCC structure of Bi at higher pres- sures than ~3GPa. The electronic properties for the rhombohedral structure show that our calculations are in overall good agreement with other calculations. This agreement serves o validate the pseudo Bi.pbe-dn-kjpaw. UPF. Therefore, the above-mentioned is suitable for use in future calculations.
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References
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