Calculated structural and electronic properties of boron phosphide under pressure

Abstract

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.

The structural and electronic properties of BN and BP compounds and BNxP1−x alloys

“…Besides, it is very close to the ones calculated within LDA [16,18,25,26,29] and PBE-GGA [21]. In the present work, the indirect gap of BP ( v 15 → min ) ( Table 3) is the closest one to the measured values among the other results calculated within LDA [16,18,40,42,44] and GGA [21,43,45] except the ones corrected in GW method [29] and the use of proper lattice constant of BP [27]. The other band energies of BP calculated in the present work 15 ) are all comparable to the measured ones (Table 3).…”

“…It was reported that, the calculated lattice constant of c-BP is becoming very close to its experimental value when both LDA and GGA's are utilized in total energy minimization calculations [27,43,45]. The bulk modulus of c-BP calculated by the first principles methods given above [27,16,18,[40][41][42]44,45,43] are in the narrow range of 160-176 GPa. The cohesive energy of c-BP is overestimated (11.45 eV/atom-pair) in DFT calculations utilizing LDA scheme [44].…”

“…The cohesive energy of c-BP is overestimated (11.45 eV/atom-pair) in DFT calculations utilizing LDA scheme [44]. In the literature, the first principles electronic band structure calculations within either LDA or both LDA and GGA or both LDA and GW approximations have given the indirect gap of c-BP along the line ( V 15 → min ) [16,18,21,27,29,40,[42][43][44][45]. The indirect gap values reported in these works are all underestimated.…”

“…Furthermore, because of its low reflectivity [32] and wide band gap of ∼ 2 eV [33,34], BP has been utilized as a window layer provided in p-n junction solar cell [35] for transmitting sun light. In the literature, the structural properties of c-BP have been determined by the experimental lattice constant of approximately 4.54 Å [36,37], bulk modulus of 152-267 GPa [36,38,39] and the cohesive energy of 10.240 eV/atom-pair [16] estimated by the experimental heat of formation and heat of atomization energies of B and P. The DFT calculations either by pseudopotential plane wave (PPPW) [16,18,[40][41][42] and full potential linearized augmented plane wave (FP-LAPW) [21,27,43] or linear muffin tin orbitals (LMTOs) [44,40] and linear combination of atomic orbitals (LCAOs) [44,40,45] methods within either LDA or both LDA and GGA schemes have given the lattice constant of c-BP close to the experimental value. It was reported that, the calculated lattice constant of c-BP is becoming very close to its experimental value when both LDA and GGA's are utilized in total energy minimization calculations [27,43,45].…”

Theoretical Study of the Elastic Properties of III-P Compounds

“…Under hydrostatic pressure the lowpressure phase is destabilized and a structural phase transition to a high coordination phase appears. For AlP the phase transition occurs in the range of 14-17 GPa, for GaP the transition from the cubic to high-pressure phase appears in the range of 20 GPa, for InP the transition pressure is in the range of 10 GPa [1], and finally for BP the transformation comes into view in the range of 150 GPa [2].…”