Half-metallic properties of Ti2FeSi full-Heusler compound
作者： Nazmiye Kervan , Selçuk Kervan
DOI: 10.1016/J.JPCS.2011.08.017
关键词: Electron magnetic dipole moment 、 Paramagnetism 、 Ferrimagnetism 、 Density functional theory 、 Magnetic moment 、 Heusler compound 、 Lattice constant 、 Condensed matter physics 、 Spin magnetic moment 、 Chemistry
摘要: Abstract In this study, the electronic structure and magnetic properties of novel half-metallic Ti 2 FeSi full-Heusler compound with CuHg Ti-type were examined by density functional theory (DFT) calculations. The band structures states show spin-up electrons are metallic, but spin-down bands semiconductor a gap 0.45 eV, spin-flip is 0.43 eV. Fe atom shows only small moment its antiparallel to that atoms, which indicative ferrimagnetism in compound. Heusler has 2 μ B at equilibrium lattice constant =5.997 A.
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