基于第一性原理计算的半金属磁性材料电子结构和自旋结构研究-凝聚态物理专业论文.docxVIP

茎堡里三奎兰堡圭堂垡笙奎 茎堡里三奎兰堡圭堂垡笙奎 Abstract h the past decades,half-metallic ferromagnets,in which one of the two spin channels is metallic，while the other has all energy gap around the Fermi energy，have attracted increasing research interest because of their promising application to spintronics．The ordered spin arrangement of electrons is formed by the exchange correlation of the electrons，which provides the static magnetic moment of this compound． The information carrier of traditional electronic components such as diode and audion，js electronic charge，but the electronic spin is not considered．hl recent years, studies on the semiconductor spintronics indicate that the diluted magnetic semiconductors can be used to manage and store information by means of the electronic charge and spin．However,nowadays，the key to semiconductor spintronics is that the efficiency of spin—polarized electrons injected into semiconductors is very low，one needs to find some magnetic materials with hJ曲spin-polarization． Half-metallic ferromagnet has a higher Curie temperature and almost 100％ spin-polarization，Therefore，it will become the perfect spin injection fountain tO semiconductor． In this paper，our purpose is to predict new half-metallic ferromagnets by the computer simulations in two aspects：organic and inorganic ferromagneties．With the help of the full potential linearized augmented plane wave(FP—LAPW)method based On the density functional theory(DFr)，We investigated the electronic structure and the magnetism of the organic ferromagnet【(CH3)4N]2MGe4Slo(M=Fe，Cd)．They belong to tetragonal system，space group 14(82)，the result shows that 【(CH3)4N]2MGe4Slo arc half-metallic ferromagnets．Relative inorganic half-metallic ferromagnets，organic half-metallic ferromagnets are easier to be synthesized, processed，and there has been no corresponding work in experimental field．Hence， whether in theoretical aspect or the aspect of experimental synthesis，much attention has been paid to investigate the m