Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions

Autor:	Rubel, O., Bokhanchuk, A., Ahmed, S. J., Assmann, E.
Rok vydání:	2014
Předmět:	Condensed Matter - Materials Science Condensed Matter - Disordered Systems and Neural Networks
Zdroj:	Physical Review B 90 (2014) 115202
Druh dokumentu:	Working Paper
DOI:	10.1103/PhysRevB.90.115202
Popis:	Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates perturbed by disorder. Here we apply the spectral weight approach to unfolding the electronic structure of group III-V and II-VI semiconductor solid solutions. The illustrative examples include: formation of donor-like states in dilute Ga(PN) and associated enhancement of its optical activity, direct observation of the valence band anticrossing in dilute GaAs:Bi, and a topological band crossover in ternary (HgCd)Te alloy accompanied by emergence of high-mobility Kane fermions. The analysis facilitates interpretation of optical and transport characteristics of alloys that are otherwise ambiguous in traditional first-principles supercell calculations. Comment: Improved figure quality, minor changes in text. Please refer to PS-file, in case the figure quality in PDF is impacted by JPEG compression
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1405.4218 Zobrazit plný text záznamu View this record from Arxiv