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Theory of Electronic Structure and Magnetic Phase Diagram of Intermetallic Compounds

金属间化合物电子结构理论和磁相图

基本信息

批准号：
02640258
负责人：
MOTIZUKI Kazuko
金额：
$ 0.83万
依托单位：
Osaka University
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (C)
财政年份：
1990
资助国家：
日本
起止时间：
1990 至 1991
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-02640258/
关键词：
Electronic Band Structure APW, LAPW Methods Ferromagnetic State Ferrimagnetic State Antiferromagnetic State Mn_4X (X=N, C)Cu_2Sb-type Compounds Cu_3Au-type Compounds APW法 LAPW法フェリ磁性バンド反強磁性バンド強磁性バンド Mn窒化物 Mn炭化物

项目摘要

To clarify the nature of the d-electrons, either localized or itinerant, various transition-metal compounds, and to explain the observed magnetic properties, it is useful to know the electronic band structure for each compound.Previously we have made systematic band calculations for NiAs-type compounds, 1T-type and 2H-type layered compounds and their intercalation compounds, and Mn_3MC-type compounds with M=Zn, Ga, Sn. The nature of bonding in these compounds were elucidated by calculating the bond orders. Furthermore, anomalous magnetic properties observed in NiAs-type compounds, such as MnAs, CoAs, and FeAs, have been explained on the basis of spin fluctuation theory developed by Moriya, by taking account of characteristic behavior of the density of states obtained for each compound.During recent two years, we have calculated electronic bands of cubicperovskite-type compounds, Mn_4N and Mn_4C, Cu_2Sb-type compounds, , Mn_2As, Mn_2Sb, Cr_2As, Fe_2As, Cu_2Sb, MnAlGe, MnGaGe, MnZnGe, and Cu_3Au type compounds FePt_3, FePd_3, for non-magnetic and magnetic(ferro or antiferro)states. Self-consistent APW and LAPW methods are used.The magnetic moments calculated for all compounds are in good agreement with observed values. Furthermore, the overall feature of the calculated density of states of Mn_2Sb, MnAlGe and Cr_2As shows good correspondence with the spectrum observed by photoemission and inverse photoemission measurement.

为了阐明各种过渡金属化合物的d-电子的性质，无论是局部的还是流动的，并解释观察到的磁性，了解每种化合物的电子带结构是有用的。我们对nias型化合物、1t型和2h型层状化合物及其插层化合物以及M=Zn, Ga， Sn的mn_3mc型化合物进行了系统的能带计算。通过计算键序，阐明了这些化合物的成键性质。此外，在nias型化合物（如MnAs， CoAs和FeAs）中观察到的异常磁性，已经根据Moriya开发的自旋涨落理论，通过考虑每种化合物获得的态密度的特征行为来解释。在最近的两年中，我们计算了立方钙钛矿型化合物Mn_4N和Mn_4C， Cu_2Sb型化合物，Mn_2As, Mn_2Sb, Cr_2As, Fe_2As, Cu_2Sb, MnAlGe, mnngage， MnZnGe和Cu_3Au型化合物FePt_3， FePd_3在非磁性和磁性（铁或反铁）态的电子能带。采用自一致的APW和LAPW方法。所有化合物的磁矩计算值与观测值吻合良好。此外，Mn_2Sb、MnAlGe和Cr_2As的态密度计算总体特征与光发射和逆光发射观测到的光谱具有较好的对应关系。