Electronic structure and magnetism of new scandium-based full Heusler compounds: Sc₂CoZ (Z = Si, Ge, Sn)

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• 作者：A. Birsan ; ^{anca_birsan@infim.ro" class="auth_mail}
• 关键词：Half-metallic properties ; Heusler alloys ; Density Functional Theory ; Magnetic properties
• 刊名：Journal of Alloys and Compounds
• 出版年：15 June, 2014
• 年：2014
• 卷：598
• 期：Complete
• 页码：230-235
• 全文大小：1678 K

文摘

First principles FPLAPW calculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc₂CoZ (Z = Si, Ge, Sn). The investigated materials are stable against decomposition, in ferromagnetic configuration and crystallize in the inverse Heusler structures. The half-metallic properties as function of the variation of unit cell volumes are analysed regarding the fourth main group constituent elements. The electronic structure calculations for Sc₂CoSi and Sc₂CoSn show half-metallic characters, with indirect band gaps of 0.544 eV and 0.408 eV at optimised lattice parameters of 6.28 脜 and 6.62 脜, respectively. For Sc₂CoGe compound, the Fermi energy is not pinned inside the energy band gap from minority density of states, neither for unit cell contraction nor for enlargement. The calculated total magnetic moments are 1渭_B/f.u., for all compounds, in agreement with Slater-Pauling rule.