期刊
APPLIED SURFACE SCIENCE
卷 553, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.149488
关键词
Ga/Fe atomic exchange; Strain; Thermodynamic stability; Magnetic moments enhancement
类别
资金
- DGAPA-UNAM [IN101019, IA100920]
- CONACYT [A1-S-9070]
- US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-06ER46317]
- DGTIC-UNAM supercomputing center project [LANCAD-UNAMDGTIC-368, LANCAD-UNAM-DGTIC-051]
- Laboratorio Nacional de Supercomputo del Sureste de Mexico, CONACYT
First-principles calculations and STM experiments were used to study surface reconstruction of Fe3Ga alloy, showing stable (1 x 1) and (3 x 1) structures. Analyses indicated that magnetic moments in reconstructions are influenced by strain, surface effects, and inverse magnetostriction.
First-principles total energy calculations and scanning tunneling microscopy experiments were performed to study the surface reconstruction of the magnetostrictive Fe3Ga alloy. The inverse magnetostrictive behavior was evaluated in the bulk by compressing and stretching its lattice parameter, showing an increase in magnetic moments as strain increases. Surface analysis demonstrates two thermodynamically stable surfaces, the (1 x 1) and (3 x 1). The (1 x 1) is an ideal FeGa terminated surface, whereas the (3 x 1) is also FeGa terminated but it has a first-layer Fe atom substituted by a Ga atom every three unit-cells, forming a row-like surface structure. Tersoff-Hamann scanning tunneling microscopy simulations were obtained and compared with experimental results. We found good agreement between theory and experiment, in which the distance between rows is similar to 12.3 angstrom. Theoretical findings suggest that the substrate-induced strain may increase the stability of the (3 x 1) reconstruction. Analysis of the magnetic moments in the reconstructions showed that their behavior is affected by a surface effect, as well as by the inverse magnetostriction of the structure. A good understanding of the FeGa surface reconstructions is an important step towards further improvements in magnetic storage devices and sensors.
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