Article ID Journal Published Year Pages File Type
1801025 Journal of Magnetism and Magnetic Materials 2011 6 Pages PDF
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.

Research highlights►The electronic and magnetic properties of LuCu3Mn4O12 are analyzed. ►Both GGA and GGA+U methods are reported and compared. ►A better half-metal LuCu3Mn4O12 is obtained with large half-metallic gap. ►The results agree very well with the experimental data.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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