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

Yong-Hua Li, X. G. Gong, and Su-Huai Wei
Phys. Rev. B 73, 245206 – Published 13 June 2006

Abstract

We calculate systematically the absolute volume deformation potential (AVDP) of the Γ8v valence band maximum (VBM) and the Γ6c 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 pd 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.

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  • Received 24 March 2006

DOI:https://doi.org/10.1103/PhysRevB.73.245206

©2006 American Physical Society

Authors & Affiliations

Yong-Hua Li and X. G. Gong

  • Physics Department, Fudan University, Shanghai 200433, China

Su-Huai Wei

  • National Renewable Energy Laboratory, Golden, Colorado 80401, USA

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Issue

Vol. 73, Iss. 24 — 15 June 2006

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