کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1548241 | 997728 | 2013 | 7 صفحه PDF | دانلود رایگان |
The magnetic properties, band structure, density of states (DOS) and optical properties of ferromagnetic Fe2TiO5 were calculated by a plane wave pseudopotential method based on the local spin density approximation (LSDA) and the LSDA plus Hubbard U (LSDA+U) theory and compared with the known experimental and theoretical results. By choosing the opportune Hubbard U parameter 4 eV, LSDA+U gives magnetic moments of 3.80 µB/Fe (3d orbital), which contribute the main magnetic moments to Fe2TiO5. The inclusion of U changes the band gap of Fe2TiO5 and gives a value in better agreement with previous experiment. We find that strong correlations dramatically change the density of states and band structures. A detailed analysis shows that the LSDA+U method provides the better description of electronic structures like this system. Series optical properties were explored also. There is no ab-initio study related to Fe2TiO5 at present. These findings provide good theoretical understanding for Fe2TiO5.
Journal: Progress in Natural Science: Materials International - Volume 23, Issue 4, August 2013, Pages 413–419