Affiliation:
1. Department of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China
2. Department of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China
Abstract
The electronic structures and magnetic properties of Fe3Si films epitaxial on Si(001) were systematically investigated by using the first-principle calculations on plane-wave pseudo-potential theory. The calculated results show that Fe3Si films epitaxial on Si(001) have the most stable equilibrium state at the lattice constant c = 5.63 Å. The negative heat of formation and cohesive energy of Fe3Si(001)//Si(001) imply that Fe3Si films epitaxial on Si(001) formed in this manner have high structural stability. The calculated spin polarized energy band structures and density of states indicate that Fe3Si films epitaxial on Si(001) have characteristic of metal, whose bonding modes are covalent bond and metallic bond. The band through Fermi level is mainly due to the Fe 3d states and the Si 3p states. Ferromagnetic properties of Fe3Si(001)//Si(001) are attributed to 3d states of the Fe atoms. The atomic magnetic moments of Fe[A,C] and Fe[B] are different from each other, likewise implying Fe3Si films epitaxial on Si(001) is ferromagnetic.
Funder
National Natural Science Foundation of China
Key Sci-Tech Program of Guizhou Province, China
The Fund for International Sci-Tech Cooperation Program of Guizhou Province, China
The Special Fund for the Twelfth Five-Year Major Sci-Tech Program of Education Department of Guizhou Province, China
Sci-Tech Cooperation Program of Guizhou Province, China
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
1 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献