A New Half-Metallic Ferromagnet La2NiFeO6: Predicted from First-Principles Calculations

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• 作者：Shuhui Lv ; Hongping Li ; Xiaojuan Liu ; Deming Han ; Zhijian Wu ; Jian Meng
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：October 7, 2010
• 年：2010
• 卷：114
• 期：39
• 页码：16710-16715
• 全文大小：333K
• 年卷期：v.114,no.39(October 7, 2010)
• ISSN：1932-7455

文摘

Electronic structure calculations based on density functional theory in both optimized monoclinic (No. 14 P2₁/n) and rhombohedral (No. 148 R) phases of La₂NiFeO₆ have been performed using full-potential linearized augmented plane wave method. The result indicates that La₂NiFeO₆ is a half-metallic ferromagnet within both crystal structures, and electronic correlation (U) plays a vital role in stabilizing the ferromagnetic ground state. Substitution of Mn⁴⁺ with Fe³⁺ induces a hole on Ni, making the transition of semiconducting La₂Ni²⁺Mn⁴⁺O₆ to half-metallic La₂Ni³⁺Fe³⁺O₆. Moreover, the half-metallicity is found to be robust under the compressive and tensile strains for both phases. The magnetic interaction constant is calculated according to the Heisenberg model, from which the Curie temperature is estimated within the mean field approximation. The Curie temperature is predicted to be as large as 495 and 474 K in P2₁/n and R, respectively, making this system interesting candidates in spintronic devices.