Calculation of band structure and superconductivity in the simple cubic phase of phosphorus.

Rajagopalan M., Alouani M., Christensen N.E.

The authors report a calculation of the band structure and superconductivity of phosphorus in the simple cubic phase under pressure. The effect of pressure on the band structure is obtained by means of the linear muffin-tin orbital method. The superconducting transition temperature (Tc) is calculated using the Allen-Dynes formula. It is found that the value of Tc increases continuously with pressure from 110 kbar up to 210 kbar and then decreases. The change in the slope of Tc is associated with the appearance of a new piece of Fermi surface. The calculated values of Tc are compared with the available experimental data.

Journal of Low Temperature Physics, 75 1-13, 1989.

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