| 四元Heusler合金Co_2[Mn,Fe]Ge_(1-x)Ga_x的晶体结构、半金属稳定性和磁性 |
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| 引用本文： | 吴波,杨秀德,张颂,覃礼钊. 四元Heusler合金Co_2[Mn,Fe]Ge_(1-x)Ga_x的晶体结构、半金属稳定性和磁性[J]. 材料导报, 2011, 0(18) |
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| 作者姓名： | 吴波 杨秀德 张颂 覃礼钊 |
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| 作者单位： | 遵义师范学院物理系;西南大学物理科学与技术学院;西南大学材料科学与工程学院; |
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| 基金项目： | 遵义市科技研究发展项目(遵市科合社字[2010]08号); 贵州省教育厅科学研究项目(2006B096) |
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| 摘 要： | 基于密度泛函理论的第一性原理研究了四元Heusler合金Co2MnGe1-xGax和Co2FeGe1-xGax的晶体结构、半金属稳定性和磁性,发现随着掺入Ga比例x的改变,其晶格常数遵循Vigard原理。对于Co2MnGa1-xGex系列的合金,其原胞磁矩很好地符合SP(Slater-Pauling)值和实验值;而对于Co2MnGe1-xGax系列合金,其原胞磁矩虽然与实验值一致,但却随x的减小而逐渐偏离SP值。态密度显示,Co2MnGe1-xGax系列合金在x=0～0.75的掺杂比例内都有0.4～0.6eV的自旋向下带带隙宽度,而Co2FeGe1-xGax虽然在费米面附近也存在较高的自旋极化,但几乎不存在显著的自旋向下带带隙。此外,四元合金Co2MnGe0.75Ga0.25的费米面居于最小自旋带隙的中部,将具有较好的半金属稳定性。
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| 关 键 词： | Heusler合金 半金属稳定性 费米面 态密度 |
The Structure,Half-metallic Stability and Magnetic Moment of Quaternary Heusler Alloys Co_2Ge_(1-x)Ga_x |
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| WU Bo,YANG Xiude,ZHANG Song,QIN Lizhao. The Structure,Half-metallic Stability and Magnetic Moment of Quaternary Heusler Alloys Co_2Ge_(1-x)Ga_x[J]. Materials Review, 2011, 0(18) |
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| Authors: | WU Bo YANG Xiude ZHANG Song QIN Lizhao |
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| Affiliation: | WU Bo1,YANG Xiude1,ZHANG Song2,QIN Lizhao3(1 Physics Department of Zunyi Normal College,Zunyi 563002,2 School of Physical Science and Technology,Southwest University,Chongqing 400715,3 School of Materials Science and Engineering,Chongqing 400715) |
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| Abstract: | Using first-principle within density functional theory(DFT),the structure,half-metallic stability and magnetic moment of quaternary Heusler alloys Co2Ge1-xGax were investigated.The results present that with the change of doped Ga contents x,their lattice constants follow Vigard law.In the case of Co2MnGe1-xGax series,the calculational total cell magnetic moments(TCMM) are well consistent with Slater-Pauling(SP) principle and experimental values,while for Co2FeGe1-xGax series,their TCMMs are compatible with ... |
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| Keywords: | Heusler alloy half-metallic stability Fermi energy density of state(DOS) |
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