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DOI 10.1103/PhysRevLett.88.256402
Title Charge-density patching method for unconventional semiconductor binary systems
Creator/Author Wang, Lin-Wang
Publication Date2002 Sep 17
OSTI IdentifierOSTI ID: 803765
Report Number(s)LBNL--49642
DOE Contract NumberAC03-76SF00098
Other Number(s)Journal ID: ISSN 0031-9007; PRLTAO; R&D Project: KX0410; Other: B& R KJ0102000; TRN: US200302%%324
Resource TypeJournal Article
Resource RelationJournal Name: Physical Review Letters; Journal Volume: 88; Journal Issue: 25; Other Information: Journal Publication Date: 24 June 2002; PBD: 17 Sep 2002
Research OrgErnest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
Sponsoring OrgUSDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (US)
Subject75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALLOYS; CHARGE DENSITY; LAWRENCE BERKELEY LABORATORY
Related SubjectSEMICONDUCTOR NANOSTRUCTURE CHARGE DENSITY
Description/AbstractUnconventional 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).
Country of PublicationUnited States
LanguageEnglish
FormatMedium: X; Size: vp.
System Entry Date2008 Aug 25

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