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

Van Cao Long; Van Duong Quoc; Dung Nguyen Trong

doi:10.1021/acsomega.0c04941

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

ACS Omega. 2020 Nov 24;5(48):31391-31397. doi: 10.1021/acsomega.0c04941. eCollection 2020 Dec 8.

Authors

Van Cao Long¹, Van Duong Quoc², Dung Nguyen Trong^{3

1}

Affiliations

¹ Institute of Physics, University of Zielona Góra, Prof. Szafrana 4a, Zielona Góra 65-516, Poland.
² Faculty of Physics, Hanoi National University of Education, 136 Xuan Thuy, Cau Giay, Hanoi 10000, Vietnam.
³ Institute of Research and Development, Duy Tan University, Da Nang 550000, Vietnam.

Abstract

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 (E_g), 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.