Electronic structure, effective masses and g-factors and strain induced crystal field splitting of WZ-InP by k⃗·π⃗ method

In this work, we study the k.π electronic structure of wurtzite (WZ) InP, following a procedure developed earlier by us for WZ-GaN [ J. Phys. Chem. Solids 112, 280 (2018)] and WZ-ZnO [ Semicond. Sci. Technol. 31, 035018 (2016)], where the k.π Hamiltonian was diagonalised by taking the conduction band and one valence band at a time. We consider the effects of other valence bands on a given valence band through second order perturbation theory of the k.π Hamiltonian. Valence band dispersions are compared with previous calculations. We notice satisfactory agreement between our results and the previous one. Valence band effective masses are calculated from the valence band dispersions and conduction band effective masses were calculated from standard effective mass formulas. While valence band effective masses compare well with earlier calculations the transverse electronic effective mass is slightly higher compared to the experimental value and other reported values. However, when we use a different set of momentum matrix elements the transverse effective mass agrees well with the experimental value but the longitudinal value becomes slightly less than the experimental value. Thus the calculations are quite sensitive to the change in momentum matrix elements. Additionally, we calculate the effective masses as functions of the wave vector along kz and kx. Our results for the g-factors are the first of its kind for WZ-InP. These results are quite sensitive to the change of sign of the spin-orbit parameters. The changes are not significant in case of electronic g-factors. But these are quite significant for the transverse valence band effective g-factors. Even change of sign is noticed. Spin-orbit mixing is found to be important and responsible for the observed anisotropy. Electronic g-factors agree well with reported experimental values. We also study the effect of strain on the crystal field splitting energy at the Γ- point. Trends obtained as functions of strain match with a previous calculation.