MnGa二元合金等静压电子结构与磁性质的研究  

Study on Electronic Structure and Magnetic Property of MnGa Binary Alloy under Isostatic Pressure

作　　者：张飞鹏 路清梅[2] 刘卫强[2] 张东涛[2] 岳明[2] ZHANG Feipeng;LU Qingmei;LIU Weiqiang;ZHANG Dongtao;YUE Ming(Henan Provincial Key Engineering Lab.of Building-photovoltaics,Department of Mathematics and Physics,Henan University of Urban Construction,Pingdingshan 467036,China;Department of Materials and Manufacturing,Beijing University of Technology,Beijing 100124,China)

机构地区：[1]河南城建学院数理学院,建筑光伏一体化技术河南省工程实验室,平顶山467036 [2]北京工业大学材料与制造学部,北京100124

出　　处：《人工晶体学报》2024年第3期541-550,共10页Journal of Synthetic Crystals

基　　金：国家自然科学基金(51771003);北京市自然科学基金(2202006)。

摘　　要：为了研究等静压下非稀土磁性材料MnGa合金的电子结构和磁性质,本文在密度泛函理论计算的基础上系统研究了四方MnGa合金在500 MPa等静压下的晶格结构、生成、自旋电子结构和磁性质。结果表明,四方MnGa合金在500 MPa等静压下更容易生成,呈各向异性压缩性质。合金中异类原子之间的距离较小,同类原子之间的距离较大。四方MnGa合金在500 MPa等静压下的能带结构呈金属性导体型。与Ga的d电子相比,四方MnGa合金中Mn的d电子呈现较高的净磁矩,贡献了体系的剩磁。四方MnGa合金呈现弱的亚铁磁性,在500 MPa等静压下净有效磁矩减小。In order to study the electronic structure and magnetic properties of the non-rare earth based MnGa binary alloys under isostatic pressure,the crystal structure,formation,spin electronic structure as well as magnetic property of the tetragonal MnGa alloy under isostatic pressure of 500 MPa were systematically studied based on density functional theory calculation method.The results show that the tetragonal MnGa alloy can be formed easier,however the compressibility is anisotropic under the isostatic pressure of 500 MPa.The distances between heterogeneous species are smaller than that between the homogeneous species.The band structures are anisotropic and metallic.The Mn d states form higher net magnetic moment than that of the Ga d states in the MnGa alloy,and the Mn d states contribute to systematic remanent magnetism.The tetragonal MnGa alloy presents weak ferrimagnetism,its net magnetic moment decreases under 500 MPa.

关 键 词：四方MnGa合金 等静压 晶体结构 自旋电子结构 磁性质 密度泛函理论 

分 类 号：O59[理学—应用物理] TB34[理学—物理]