Extended Hückel theory for band structure, chemistry, and transport. II. Silicon

摘要: In this second paper, we develop transferable semiempirical extended Huckel theoretical (EHT) parameters for the electronic structure of another technologically important material, namely, silicon. The EHT are optimized to experimental target values band dispersion bulk We quantitatively benchmark our properties such as edge energies and locations, effective masses, spin-orbit coupling parameters, competitive with a nearest-neighbor sp3d5s* orthogonal tight-binding model silicon T. Boykin et al. [Phys. Rev. B 69, 115201 (2004)] that has been widely used silicon-based devices (see, e.g., A. Rahman [Jpn. J. Appl. Phys. Part I 44, 2187 (2005)] Wang [Appl. Lett. 86, 093113 (2005)]). transferability is checked multiple physical chemical configurations, specifically, two different reconstructed surfaces, Si(100)-(2×1) Si(111)-(2×1). robustness to...