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Theoretical Study on Itinerant Electron Systems Containing Transition-Metal, Rare-Earth, and Actinide Elements

含过渡金属、稀土和锕系元素的巡回电子系统的理论研究

基本信息

批准号：
61302020
负责人：
MOTIZUKI Kazuko
金额：
$ 9.34万
依托单位：
Osaka University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Co-operative Research (A)
财政年份：
1986
资助国家：
日本
起止时间：
1986 至 1988
项目状态：
已结题

项目摘要

1. Electronic band structures of typical compounds containing transiton-metal, rare-earth, and actinide elements are calculated for the non-magnetic and magnetic states by a selfconsistent APW or KKR method. NiAs-type, cubic perovskite-type, Laves phase, and intercalation compounds containing 3d electrons are studied intensively. On the basis of the obtained band structures, magnetic properties of these compounds have been studied by taking account of spin fluctuations. Also a stability of the crystal structure and of the magnetic ordering is discussed by comparing the total energy of each phase. For Ce and U compounds containing 4f and 5d electrons, the effects of the spin-prbit interaction on the energy band states are investigated in detail. Band calculation of La_2CuO_4 has been performed in order to derive information about the characteristic aspects of the high-T_c oxide superconductor.2. Spin flluctuations play an essential role in the magnetism of itinerant electron systems at finite temperatures. The self-consistent renormalization theory developed by Moriya has provided a successful understanding of the observed mangetic properties of intermetallic compounds such as CrB_2 and YMn_2. Furhtermore, the unified theory of spin fluctuations is used in the study of anomalous magnetic properties of the NiAs-type compounds such as MnAs and CoAs, and of the surface magnetism of Ni.3. A strong electron correlation is extremely important in heavy-electron systems such as Ce compounds and actinide compounds and in high-T_c oxide superconductors. The Fermi liquid theory based on the perodic anderson model is extended to the case including the crystalline field and the spin-orbit interaction. Theoretical analyses of phototelectron spectroscopy in Ce and La compounds have been made by using the isngle-site impurity Anderson model.. A considerable ellort has been devoted to making clear a role of electron correlation in high-T_c oxide superconductors.

1. 采用自一致APW或KKR方法计算了含过渡金属、稀土和锕系元素的典型化合物的非磁性和磁性能带结构。研究了nias型、立方钙钛矿型、Laves相和含三维电子的插层化合物。在得到带结构的基础上，考虑自旋涨落，研究了这些化合物的磁性能。通过比较各相的总能量，讨论了晶体结构和磁有序的稳定性。对于含有4f和5d电子的Ce和U化合物，详细研究了自旋-质子相互作用对能带态的影响。为了得到高t_c氧化物超导体的特征信息，对La_2CuO_4进行了能带计算。自旋涨落在有限温度下的流动电子系统的磁性中起着重要的作用。Moriya提出的自洽重整化理论成功地解释了CrB_2和YMn_2等金属间化合物的磁性。此外，将自旋涨落的统一理论应用于nias型化合物（如MnAs和CoAs）的异常磁性和ni3的表面磁性的研究。在Ce化合物和锕系化合物等重电子系统和高t_c氧化物超导体中，强电子相关性是极其重要的。将基于周期安德森模型的费米液体理论推广到包含晶体场和自旋轨道相互作用的情况。用单位杂质Anderson模型对Ce和La化合物的光电子能谱进行了理论分析。在阐明电子相关在高t_c氧化物超导体中的作用方面，已经投入了相当多的精力。