First-principle study for full-Heusler compounds V₂YAl (Y = V, Cr, Mn, Fe, Co, Ni) and a discussion to Slater-Pauling rule

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• 作者：X.M. Zhang^a ; ^b ; X.F. Dai^a ; G.F. Chen^a ; H.Y. Liu^a ; H.Z. Luo^a ; Y. Li^a ; W.H. Wang^b ; G.H. Wu^b ; G.D. Liu^a ; ^{gdliu1978@126.com}
• 关键词：Half-metal ; Heusler Compound ; Ferrimagnetism
• 刊名：Computational Materials Science
• 出版年：2012
• 期刊代码：31_09270256
• 类别：et
• 出版时间：June, 2012
• 卷：59
• 期：Complete
• 页码：1-5
• 文件大小：517 K

摘要

We studied the electronic structure and magnetic properties of Heusler compounds V₂YAl (Y = V, Cr, Mn, Fe, Co, Ni) by the first-principle calculations. We achieved three half-metallic ferrimagnets (HMFIs) in equilibrium lattice constants and one in a proper lattice distortion. The relationship between their M_t (the molecular magnetic moment) and Z_t (the valence concentration) was investigated. It was found that the relationship do not agree with the Slater-Pauling rule. A discussion to Slater-Pauling rule was carried out and an extension form of Slater-Pauling rule for half-metallic Heusler compounds was given.