Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys

In our paper, we study the effects of pseudopotential and concentration of Au doping (0, 25, 50, 75, 100%) on the geometric structure and electronic structures of AgAu alloys. For this purpose, we use ab initio quantum calculations in the Material Studios software. The geometric structures of materi...

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Bibliographic Details
Published inACS omega Vol. 5; no. 48; pp. 31391 - 31397
Main Authors Cao Long, Van, Duong Quoc, Van, Nguyen Trong, Dung
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 08.12.2020
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Summary:In our paper, we study the effects of pseudopotential and concentration of Au doping (0, 25, 50, 75, 100%) on the geometric structure and electronic structures of AgAu alloys. For this purpose, we use ab initio quantum calculations in the Material Studios software. The geometric structures of materials are confirmed through the lattice constant, crystal structure, and total energy of the unit cells (E tot). Electronic structures of the materials are confirmed by band gap (Eg), projected density of states (PDOS), and total density of states (DOS). The obtained results show that the pseudopotential and concentration of Au doping on AgAu alloys play an important role in the origin of the physical properties of AgAu alloys.
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ISSN:2470-1343
2470-1343
DOI:10.1021/acsomega.0c04941