4f和3d电子调控下的新型In和Te基稀土1：3型半导体化合物的磁输运和结构

项目名称： 4f和3d电子调控下的新型In和Te基稀土1：3型半导体化合物的磁输运和结构

项目编号： No.11274110

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 郭永权

作者单位： 华北电力大学

项目金额： 78万元

中文摘要： 本项课题设计了由4f（稀土）和3d（磁性元素）过渡簇金属共掺杂的新型半导体基R(T,X) 1：3型（R=稀土；T＝3d过渡簇金属；X＝In, Te）化合物。应用电弧熔炼和粉末冶金烧结方法制备这些化合物。应用变温XRD和Rietveld结构精修方法测定化合物的晶体结构，确定原子占位，在此基础上应用第一性原理研究R(T,X) 1：3型化合物的结构稳定性。揭示R(T,X) 1：3型化合物的形成及其稳定性与4f及3d金属及其掺杂量之间的关系。应用SQUID和PPMS等多种实验手段测定化合物的磁、电性能。建立与实验相符的磁输运理论模型，研究4f-3d和3d-3d作用诱发的各种复杂磁性结构，以及这些磁性结构对于输运中电子的各种散射作用。应用第一性原理研究化合物的磁性和输运特征。计算磁矩，并确定化合物的带宽。通过这些研究，揭示化合物中的电子输运与结构和磁性之间的本质。为探索新型磁电子材料提供实验依据。

中文关键词： 新型合金化合物；室温铁磁性；结构稳定性；磁输运；电子结构

英文摘要： In the study, novel magnetic intermetallics with a structural formula of R(X,T)3 (R=rare earth; X= indium, tellurium; T=3d transition metal) were designed and prepared using arc melting and powder metallurgy technologies. X-ray powder diffraction was used to check the phase in R(X,T)3 and a Rietveld structural refinement method was used to determine the crystal structure and atomic occupations. Based on these experimental data, the first principle theory was employed to investigate the structural stabilities of these intermetallics. These studies is to find out the correlations between phase formation & stabilities of R(X,T)3 and the contents of rare earths and 3d transition metals. The magnetic and transports properties of R(X,T)3 were measured using SQUID, PPMS etc. The theoretical model, which matches the experiment well, was constructed for investigating the various magnetic structures and its effects on the electronic scatters in electro-transport induced by the 4f-3d or 3d-3d interactions. For understanding the magnetic and transport characteristics of these novel R(X,T)3 intermetallics, the densities of status were calculated with the first principle theory. The moments and banding structures could be determined. It is helpful to understand the essential issues - the relationship between the magneto-tran

英文关键词： novel intermetallic compound；room temperature magnetism；structural stability；magneto-transport；electronic structure