First principle calculations with SIC correction of Fe-doped CuO compound
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چکیده
منابع مشابه
First-principle calculations of ductile CeAg intermetallic compound
The first-principle calculations were performed to investigate the structural, mechanical, electronic and thermal properties of the binary ductile intermetallic compound CeAg with B2 (CsCl) structure. The calculated value of lattice constant a0 for CeAg with generalized gradient approximation is 3.713 Å, which is in better agreement with experimental data than local spin density approximation. ...
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Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan Graduate School of Engineering, Department of Materials Science, Tohoku University, Sendai 980-8579, Japan Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Multidisciplinary Research fo...
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ژورنال
عنوان ژورنال: Computational Condensed Matter
سال: 2018
ISSN: 2352-2143
DOI: 10.1016/j.cocom.2018.e00304