No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
The structure and electronic properties of hexagonal Fe2
D Leong, M Harry, KJ Reeson, and KP Homewood, “A silicon/iron-disilicide light-emitting diode operating at a wavelength of 1.5 μm,” Nature 387(6634), 686–688 (1997).
Bruce Hapke, William Cassidy, and Edward Wells, “Effects of vapor-phase deposition processes on the optical, chemical, and magnetic properties OE the lunar regolith,” The Moon 13(1-3), 339–353 (1975).
Mahesh Anand, Lawrence A Taylor, Mikhail A Nazarov, J Shu, H-K Mao, and Russell J Hemley, “Space weathering on airless planetary bodies: Clues from the lunar mineral hapkeite,” Proceedings of the National Academy of Sciences of the United States of America 101(18), 6847–6851 (2004).
Heinz Kudielka, “Die Kristallstruktur von Fe2Si, ihre Verwandtschaft zu den Ordnungsstrukturen des α-(Fe, Si)-Mischkristalls und zur Fe5Si3-Struktur,” Zeitschrift für Kristallographie-Crystalline Materials 145(1-6), 177–189 (1977).
Mel Levy, “Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem,” Proceedings of the National Academy of Sciences 76(12), 6062–6065 (1979).
MD Segall, Philip JD Lindan, MJ al Probert, CJ Pickard, PJ Hasnip, SJ Clark, and MC Payne, “First-principles simulation: Ideas, illustrations and the CASTEP code,” Journal of Physics: Condensed Matter 14(11), 2717 (2002).
Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler, “Ab initio molecular simulations with numeric atom-centered orbitals,” Computer Physics Communications 180(11), 2175–2196 (2009).
Ryszard Zach, Janusz Toboła, Wieslaw Chajec, Daniel Fruchart, and Fumihisa Ono, “Magnetic Properties of MMX (M= Mn, M= 3d or 4d Metal, X= P, As, Si, Ge) Compounds with Hexagonal or Orthorhombic Crystal Structure,” Solid State Phenomena (Trans Tech Publ, 2013), Vol. 194, pp. 98–103.
V Johnson, “Diffusionless orthorhombic to hexagonal transitions in ternary silicides and germanides,” Inorganic Chemistry 14(5), 1117–1120 (1975).
W Jeitschko, “A high-temperature X-ray study of the displacive phase transition in MnCoGe,” Acta Crystallographica Section B: Structural Crystallography and Crystal Chemistry 31(4), 1187–1190 (1975).
Natalia Malkova and Garnett W Bryant, “Negative-band-gap quantum dots: Gap collapse, intrinsic surface states, excitonic response, and excitonic insulator phase,” Physical Review B 82(15), 155314 (2010).
H Cercellier, C Monney, F Clerc, C Battaglia, L Despont, MG Garnier, H Beck, P Aebi, L Patthey, H Berger et al., “Evidence for an Excitonic Insulator Phase in 1 T- TiSe2,” Physical review letters 99(14), 146403 (2007).
Chi-Pui Tang, Shi-Jie Xiong, Wu-Jun Shi, and Jie Cao, “Two-dimensional pentagonal crystals and possible spin-polarized Dirac dispersion relations,” Journal of Applied Physics 115(11), 113702 (2014).
H Udono, I Kikuma, T Okuno, Y Masumoto, H Tajima, and S Komuro, “Optical properties of β-FeSi2 single crystals grown from solutions,” Thin Solid Films 461(1), 182–187 (2004).
Hitoshi Ohta, Shin-ichi Kimura, Erkin Kulatov, Samed V Halilov, Takao Nanba, Mitsuhiro Motokawa, Masayuki Sato, and Keigo Nagasaka, “Optical measurements and band calculations of FeSi,” Journal of the Physical Society of Japan 63(11), 4206–4212 (1994).
Article metrics loading...
On the basis of first principle calculations, we show that a hexagonal structure of Fe2Si is a ferromagnetic crystal. The result of the phonon spectra indicates that it is a stable structure. Such material exhibits a spin-polarized and half-metal-like band structure. From the calculations of generalized gradient approximation, metallic and semiconducting behaviors are observed with a direct and nearly 0 eV band gap in various spin channels. The densities of states in the vicinity of the Fermi level is mainly contributed from the d-electrons of Fe. We calculate the reflection spectrum of Fe2Si, which has minima at 275nm and 3300nm with reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal Fe2Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.
Full text loading...
Most read this month