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Title: Charge-density patching method for unconventional semiconductor binary systems

Charge-density patching method for unconventional semiconductor binary systems Unconventional semiconductor alloys exhibit many unusual features and are under intensive studies recently. However, as initio methods cannot be applied directly to these systems due to their large sizes. In this work, a motif based charge patching method is introduced to generate the ab initio quality charge densities for these large systems. The resulting eigen energies are almost the same as the original ab initio eigen energies (with 20-50 meV errors).
Authors:
Publication Date:
OSTI Identifier:803765
Report Number(s):LBNL--49642
Journal ID: ISSN 0031-9007; PRLTAO; R&D Project: KX0410; B& R KJ0102000; TRN: US0300543
DOE Contract Number:AC03-76SF00098
Resource Type:Journal Article
Data Type:
Resource Relation:Journal Name: Physical Review Letters; Journal Volume: 88; Journal Issue: 25; Other Information: Journal Publication Date: 24 June 2002; PBD: 17 Sep 2002
Research Org:Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
Sponsoring Org:USDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (US)
Country of Publication:United States
Language:English
Subject: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALLOYS; CHARGE DENSITY; LAWRENCE BERKELEY LABORATORY SEMICONDUCTOR NANOSTRUCTURE CHARGE DENSITY