| dc.contributor | 應物所 | |
| dc.creator (作者) | Liu, Y.P.;Chen, S.H.;Tung, J.C.;Wang, Y.K. | |
| dc.date (日期) | 2012-06 | |
| dc.date.accessioned | 24-Aug-2015 15:55:28 (UTC+8) | - |
| dc.date.available | 24-Aug-2015 15:55:28 (UTC+8) | - |
| dc.date.issued (上傳時間) | 24-Aug-2015 15:55:28 (UTC+8) | - |
| dc.identifier.uri (URI) | http://nccur.lib.nccu.edu.tw/handle/140.119/77984 | - |
| dc.description.abstract (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. | |
| dc.format.extent | 1324049 bytes | - |
| dc.format.mimetype | application/pdf | - |
| dc.relation (關聯) | Solid State Communications, 152(11), 968-973 | |
| dc.subject (關鍵詞) | A. Half-metal materials;C. Double perovskites;E. First-principle calculations | |
| dc.title (題名) | Investigation of possible half-metal material on double perovskites Sr2BBO6 (B, B=3d transition metal) using first-principle calculations | |
| dc.type (資料類型) | article | en |
| dc.identifier.doi (DOI) | 10.1016/j.ssc.2012.01.051 | |
| dc.doi.uri (DOI) | http://dx.doi.org/10.1016/j.ssc.2012.01.051 | |
