The structural and electronic properties of the zinc-blende, p-Sn and rock-salt phases of BP are calculated within the local-density approximation. Two competing methods-LMTO and the pseudopotential plane-wave method-have been used. The agreement between the two electronic structure methods is excellent. We obtain the pressure versus volume equation of state and the pressure dependence of the structural and electronic parameters in good agreement with experiment and some previous calculations. Our calculations confirm that for BP crystal in the zinc-blende phase there is an indirect gap (of approximately 1.5 eV) which decreases quadratically with pressure and that the phase transition from zinc-blende to rock-salt phase occurs at extremely high pressure (approximately 150 GPa). We observe that BP crystal in the p-Sn phase is stable only at very high pressure.

No abstract

No abstract