First-principles calculations of Mg1-xCuxSiP2 alloys with x=0.0, 0.25, 0.5, 0.75 and 1.0

Kocak B., Ciftci Y.

JOURNAL OF ALLOYS AND COMPOUNDS, vol.705, pp.211-217, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 705
  • Publication Date: 2017
  • Doi Number: 10.1016/j.jallcom.2017.02.081
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.211-217
  • Keywords: Semiconductors, Electronic properties, Optical properties, ROOM-TEMPERATURE FERROMAGNETISM, MAGNETIC-PROPERTIES, CHALCOPYRITE, SEMICONDUCTORS
  • Gazi University Affiliated: Yes


An ab initio method based on density functional theory, PerdeweBurkeeErnzerhof (PBE) type generalized gradient corrections to exchange and correlation, and projector-augmented waves (PAW) is performed to investigate structural, electronic and optical properties of Mg1-xCuxSiP2 with x = 0.0, 0.25, 0.5, 0.75 and 1.0. The electronic band calculation results demonstrate that MgSiP2 and CuSiP2 are semiconductor with a direct band gap in chalcopyrite structure, while Mg.75Cu0.25SiP2, Mg0.5Cu0.5SiP2 and Mg.75Cu0.25SiP2 compounds show a half metallic nature. The gradual substitution of Cu element by MgSiP2 accompanied by a decrease in the lattice constant and energy band gap value. (C) 2017 Elsevier B. V. All rights reserved.