Ab initio all-electron calculation of absolute volume deformation potentials of IV-IV, III-V, and II-VI semiconductors: The chemical trends

Abstract

We calculate systematically the absolute volume deformation potential (AVDP) of the ${\ensuremath{\Gamma}}_{8v}$ valence band maximum (VBM) and the ${\ensuremath{\Gamma}}_{6c}$ conduction band minimum (CBM) states for all group IV, III-V, and II-VI semiconductors. Unlike previous calculations that involve various assumptions, the AVDPs are calculated using a recently developed approach that is independent of the selection of the reference energy levels. We find that although the volume deformation potentials of the CBM state are usually large and always negative, those of the VBM state are usually small and always positive. The AVDP of the VBM state decreases as the $p\text{\ensuremath{-}}d$ coupling increases, e.g., in the II-VI compounds. The AVDP of CBM decreases as the ionicity increases. Our calculated chemical trends of the AVDPs are explained in terms of the atomic orbital energy levels and coupling between these orbitals.