First-principle Study Of Electronic Structure And Hyperfine Fields Of Low-dimensional Fe, Co And Ni

Recently, the first-principle or ab initio calculation based density function theory make remarkable progress rapidly. It is current method in scientific field and is applied to condense matter, materials science, computer science, geophysics, chemistry and biology, and so on.Due to unfilled d orbital, transition metal elements compound show unconventional properties, and have always been one of the foci which researchers are concerned with. At the end of 20th century, people became to pay more attention to the properties of condensed systems in nanoscale which are rather different from those of the bulk. Two-dimensional materials like monolayers and thin films often exhibit interesting properties with a wide range of applications. The metallic and magnetic nanowires, on the other hand, may be important for electronic devices, quantum devices, magnetic storage and spintronics. Until now, the properties of two-and one-dimensional systems of Fe, Co and Ni, such as atomic distance, electronic structure, and so on have been investigated by researchers. However, the results are obtained as the systems are together with substrates, which could be an unknown influence on those results. In this paper, by employing an FPLAPW method, we investigate the electronic structure and hyperfine fields of low-dimensional Fe, Co and Ni in detail:1. The equilibrium lattice constant and corresponding total energy, magnetic moments and hyperfine fields are investigated comparing with other's theoretical and experimental results.2. The hyperfine fields of two-dimensional monolayers and one-dimensional monoatomic linear chains of Fe, Co and Ni are calculated, the equilibrium atomic distance and electronic structure are investigated, with the comparison of the three-dimensional results, other's theoretical and experimental results.3. The hyperfine fields of Fe/Co, Fe/Ni, Co/Ni bimetallic linear chains are presented, the equilibrium atomic distance and electronic structure are investigated, with the comparison of the Fe, Co, Ni monoatomic linear chains.4. The hyperfine fields of Fe hexagonal-based atomic chains are presented, the equilibrium atomic distance and electronic structure are investigated, with the comparison of the bcc Fe, two-dimensional monolayers and one-dimensional monoatomic linear chains of Fe.