Band structure calculations of Ti2FeSn: A new half-metallic compound
作者： A. Birsan , P. Palade
DOI: 10.1016/J.INTERMET.2013.01.005
关键词: Electronic structure 、 Lattice constant 、 Density functional theory 、 Band gap 、 Paramagnetism 、 Ferromagnetism 、 Antiferromagnetism 、 Electronic band structure 、 Materials science 、 Condensed matter physics
摘要: Abstract Within the framework of density functional theory, electronic structure and magnetic properties have been studied for Ti2FeSn full-Heusler compound. The ferromagnetic state is found to be energetically more favorable than paramagnetic antiferromagnetic states. spin-polarized results show that compound has half-metallic character with a total spin moment 2μB band gap in minority channel 0.489 eV, at equilibrium lattice constant a = 6.342 Ǻ.
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