Realistic tight-binding model for the electronic structure of II-VI semiconductors

2002/11/18 by Sameer Sapra, N. Shanthi, D. D. Sarma · 2 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Physics of Superconductivity and Magnetism #Rare-earth and actinide compounds #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.66.205202

published as Phys. Rev. B 66, 205202 (2002) · 9 pages, 9 figures

openalex publication_date 2002/11/18 · arxiv created 2003/08/04 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We analyze the electronic structure of group II-VI semiconductors obtained within linearized muffin-tin-orbital approach in order to arrive at a realistic and minimal tight-binding model, parametrized to provide an accurate description of both valence and conduction bands. It is shown that a nearest-neighbor sp³d⁵ model is fairly sufficient to describe the electronic structure of these systems over a wide energy range, obviating the use of any fictitious s^* orbital. The obtained hopping parameters obey the universal scaling law proposed by Harrison, ensuring transferability to other systems. Furthermore, we show that certain subtle features in the bonding of these compounds require the inclusion of anion-anion interactions in addition to the nearest-neighbor cation-anion interactions.

Citations

• Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations

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