Charge-density patching method for unconventional semiconductor binary systems
Wang, Lin-Wang
Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Funding organisation: USDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (United States)2002
Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (United States). Funding organisation: USDOE Director, Office of Science. Office of Advanced Scientific Computing Research. Mathematical, Information, and Computational Sciences Division (United States)2002
AbstractAbstract
[en] 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)
Source
LBNL--49642; B AND R KJ0102000; AC03-76SF00098; Journal Publication Date: 24 June 2002
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