物理学报2011，Vol.60Issue(10)：556-562,7.
Full-Heusler合金X2YGa（X=Co,Fe,Ni;Y=V,Cr,Mn）的电子结构、磁性及半金属特性的第一性原理研究
First-principles study on the electronic structures,magnetism,and half-metallicity of full-Heusler X2YGa（X=Co,Fe,Ni;Y=V,Cr,Mn） alloys
摘要
Abstract
Using the full-potential linearized augmented plane wave method within the generalized gradient approximation,we investigatete the electronic structures,magnetisms and half-metallicities of the full-Heusler X2YGa（X=Co,Fe,Ni;Y=V,Cr,Mn） alloys.It is found that the spin-orbit coupling has little effect on the electronic structures,magnetisms and half-metallicities of the full-Heusler X2YGa（X=Co,Fe,Ni;Y=V,Cr,Mn） alloys.Without spin-orbit coupling the Co2VGa,Co2CrGa,and Fe2CrGa alloys are half-metallic or nearly half-metallic ferromagnets.With including the spin-orbit coupling,the spin-polarizations are lowered by about 1%,thus they still remain high spin-polarizations.The Fe2MnGa,Co2MnGa,Ni2CrGa,and Ni2MnGa alloys are conventional ferromagnets,whereas the Fe2VGa and Ni2VGa alloys are paramagnets.关键词
半金属特性/自旋-轨道耦合/Heusler合金/全势线性缀加平面波方法（FLAPW）Key words
half-metallicity/spin-orbit coupling/Heusler alloys/full-potential linearized augmented plane wave method（FLAPW）分类
化学化工引用本文复制引用
刘新浩,林景波,刘艳辉,金迎九..Full-Heusler合金X2YGa（X=Co,Fe,Ni;Y=V,Cr,Mn）的电子结构、磁性及半金属特性的第一性原理研究[J].物理学报,2011,60(10):556-562,7.基金项目
国家自然科学基金 （）
教育部留学回国人员科研启动基金（批准号：[2007]1108）资助的课题 （）
