Ab-initio investigation of optoelectronic properties for elpasolite Cs2NaVCl6 using GGA+U approach: Band gap engineering
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چکیده
منابع مشابه
Ab initio quality properties for macromolecules using the ADMA approach
We describe new developments of an earlier linear scaling algorithm for ab initio quality macromolecular property calculations based on the adjustable density matrix assembler (ADMA) approach. In this approach, a large molecule is divided into fuzzy fragments, for which quantum chemical calculations can easily be done using moderate-size "parent molecules" that contain all the local interaction...
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ژورنال
عنوان ژورنال: Computational Condensed Matter
سال: 2021
ISSN: 2352-2143
DOI: 10.1016/j.cocom.2020.e00531