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題名: | Investigation of possible half-metal material on double perovskites Sr2BBO6 (B, B=3d transition metal) using first-principle calculations | 作者: | Liu, Y.P.;Chen, S.H.;Tung, J.C.;Wang, Y.K. | 貢獻者: | 應物所 | 關鍵詞: | A. Half-metal materials;C. Double perovskites;E. First-principle calculations | 日期: | Jun-2012 | 上傳時間: | 24-Aug-2015 | 摘要: | We investigated the possible candidates of half-metal (HM) material in double perovskites structure Sr2BB′O6 (B, B′=3d transition metal). The electronic structure calculations were based on density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where +U is on-site Coulomb interaction correction. With the consideration of 4 types of magnetic states, i.e. ferromagnetic (FM), ferromagnetic (FiM), antimagnetic (AF) and nonmagnetic (NM), we found 5 promising candidates for half-metallic (HM) materials: Sr2ScCrO6, Sr2TiCrO6, Sr2MnCrO6, Sr2ZnMnO6 and Sr2ZnFeO6. | 關聯: | Solid State Communications, 152(11), 968-973 | 資料類型: | article | DOI: | http://dx.doi.org/10.1016/j.ssc.2012.01.051 |
Appears in Collections: | 期刊論文 |
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