Ab initio calculation of hydrostatic absolute deformation potential of semiconductors

Abstract

The hydrostatic absolute deformation potential (ADP) of the valence-band maximum state is one of the most important properties of semiconductors. Yet, it has been calculated in the past only using assumptions that have not been rigorously approved. In this letter, we present an approach to calculate the hydrostatic ADP of Si, GaAs, and ZnSe using an ab initio all-electron method and lattice harmonic expansions. We show that the calculated ADP is independent of the selection of the reference energy levels. The calculated ADPs are all positive for the three systems. However, as the p-d coupling increases in the II-VI compounds, the ADP decreases.