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Title: Deriving k·p parameters from full-Brillouin-zone descriptions: A finite-element envelope function model for quantum-confined wurtzite nanostructures

We present a multiband envelope-function model for wurtzite nanostructures based on a rigorous numerical procedure to determine operator ordering and band parameters from nonlocal empirical pseudopotential calculations. The proposed approach, implemented within a finite-element scheme, leads to well-posed, numerically stable envelope equations that accurately reproduce full-Brillouin-zone subband dispersions of quantum systems. Although demonstrated here for III-nitride nonlocal empirical pseudopotentials, the model provides a general theoretical framework applicable to ab initio electronic structures of wurtzite semiconductors.
Authors:
;  [1] ; ;  [1] ;  [2] ;  [3]
  1. Dipartimento di Elettronica e Telecomunicazioni, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino (Italy)
  2. (Italy)
  3. Department of Electrical and Computer Engineering, Boston University, 8 Saint Mary's Street, Boston, Massachusetts 02215 (United States)
Publication Date:
OSTI Identifier:
22308914
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 3; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; BRILLOUIN ZONES; COMPUTERIZED SIMULATION; DISPERSIONS; ELECTRONIC STRUCTURE; FINITE ELEMENT METHOD; NANOSTRUCTURES; SEMICONDUCTOR MATERIALS