A better ferrimagnetic half-metal LuCu3Mn4O12: Predicted from first-principles investigation |
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Authors: | Shuhui Lv Hongping Li Deming HanZhijian Wu Xiaojuan Liu Jian Meng |
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Institution: | a State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China b Graduate School, Chinese Academy of Sciences, Beijing 100049, PR China |
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Abstract: | Electronic structure calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) and GGA+U for manganite cuprate compound LuCu3Mn4O12 have been performed, using the full-potential linearized augmented plane wave method. The calculated results indicate that LuCu3Mn4O12 is ferrimagnetic and half-metallic in both GGA and GGA+U calculations. The minority-spin band gap is 0.7 eV within GGA, which is larger than that of LaCu3Mn4O12 (0.3 eV), indicating its better half-metallicity. Further, the minority-spin gap enlarges from 0.7 to 2.8 eV with U taken into account, and simultaneously the Fermi level being shifted to the middle of the gap, making the half-metallic energy gap to be 1.21 eV. These results demonstrate that electronic correlation effect enhances the stability of half-metallic property. These facts make this system interesting candidates for applications in spintronic devices. |
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Keywords: | Density functional theory Half-metal Electron correlation Spintronic |
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