Pt2MnGa (001) surface stability and its effect on the magnetic and electronic properties: A DFT study

• Published in: Materials today communications Vol. 33; p. 104467
• Main Authors: Fernandez-Escamilla, H.N., Takeuchi, Noboru, Perez-Tijerina, E.G., Guerrero-Sánchez, J.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.12.2022
• Subjects: DFT; Pt2MnGa; Pt2MnGa; DFT
• ISSN: 2352-4928; 2352-4928
• DOI: 10.1016/j.mtcomm.2022.104467

Pt2MnGa, a tetragonal Heusler alloy with interesting magnetic properties, is gaining interest from the scientific community due to its potential applications in the spintronics industry. We investigate the Pt2MnGa (001) surface atomic arrangements, its surface stability, and its magnetic, and electronic properties using density functional theory. Depending on the chemical potential, Pt or Ga atoms could be found at the topmost layer. Three different surface configurations are stable for different growth conditions: a Ga full-monolayer, a Ga half-monolayer, and a Pt full-monolayer. Mn containing surfaces only exist in out-of-equilibrium conditions. In the stable surface configurations, the magnetic and electronic properties of Pt2MnGa remain almost unaltered. This happens since Mn, responsible of the magnetic properties of Pt2MnGa, is not in the topmost layer of the stable models. [Display omitted] •Three stable Pt2MnGa (001) surfaces are found at distinct chemical potential conditions.•Pt2MnGa (001) surface does not modify the bulk magnetic or electronic properties.•The main contribution to the Pt2MnGa’s magnetic properties belongs to the Mn, which is not localized at the surface.