Theoretical Design of New Materials and Prediction of Electronic Structures and Properties of the Materials

新材料理论设计及材料电子结构和性能预测

基本信息

批准号：
61460035
负责人：
KAMIMURA Hiroshi
金额：
$ 4.16万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (B)
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

Many recent advances in condensed matter physics me due to vigorous interaction among physic material science and technology. Such interaction is schematically expressed by the corrlation diagra shown in Fig. 1. This correlation diagramindicates poss bilities towards 21st century that we can mak new materials according to our desires and the birth of such man made materials leads to discovery new phenomena and new physical concepts, and that new devices are invented from them.The purpose of the present research project was twofold:(1) to establish a theoretical framewor to calculate the electronic structures and the stability of such new materials and (2) to design a ne hypothetical stable material with use of the theory established by (1).Accelerated by perpetual desire to find concepts and new phenomena, we have chosen the followin eight categories of materials as the object of sutdy; (1) semiconductor ultrathin layered superlattice (2)semiconductor-metal superlattices, (3)graphite i … More ntercalation compounds, (4) doped semiconducto which exhibit a metal-insulator transition, (5) microclusters in a mesoscopic regime, (6) quasi-crystal (7) new material phases on surface, and (8) high temperature superconducting copper oxides.The outstanding results obtained by this project were the following: (1) the proposal and develop ment of spin-polaron pairing mechanism in high T_ccopper oxides, (2) the proposal and development intercalation compounds (GIC_s), (3) clarification of the origin of paramagnetic orbital susceptibilit of GIC_s, (4) elucidation of the origin of the NMR shift in GIC_s and graphite, (5) development of theoretical framework to treat the interplay between discover and electron-electron interaction in a Anderson-localized regime near the metal-insulator transition in doped semiconductors. (6) develop ment of new variational methods to treat many-body problems in new materials in a mesoscopic regim such as impurity clusters and metallic microclusters which are multiconfigulation self-consistent fie (MCSCF) method and floating ellipsoidal gaussian orbital (FEGO) method, (8) the electronic stru ture calculation of the new material phases on surfaces for MgO polar surface, Si(100)2X1/alkeli, an Si(100) reconstructed surface, (9) development of a the oretical framework to treat the dynamics an electronic attachment of miclocluster.As mentioned above, the group of the present research project has been working actively and ha accomplished a number of new interesting and important rnsults. Less

凝聚态物理的许多最新进展归因于物理材料科学和技术之间的强烈相互作用，这种相互作用可以通过图1所示的关联图示意性地表达。该关联图表明了到21世纪我们可以根据其制造新材料的可能性。我们的愿望和这样的人造物的诞生导致了新现象和新物理概念的发现，并由此发明了新设备。本研究项目的目的有两个：（1）建立一个计算此类新材料的电子结构和稳定性的理论框架，以及（2）利用（1）建立的理论设计一种新的假设稳定材料。由于对寻找概念和新现象的永恒渴望，我们选择了以以下八类材料为研究对象；（1）半导体超薄层状超晶格（2）半导体-金属超晶格，（3）石墨插层化合物，（4）表现出金属-绝缘体转变的掺杂半导体，（5）介观状态的微团簇，（6）准晶，（7）表面新材料相，以及（8）高温超导铜氧化物。由此获得的杰出成果项目内容如下：（1）高T_c铜氧化物中自旋极化子配对机制的提出和发展，（2）插层化合物的提出和发展（GIC_s），（3）澄清GIC_s顺磁轨道磁化率的起源，（4）阐明GIC_s和石墨中NMR位移的起源，（5）发展理论框架来处理发现和电子之间的相互作用(6)发展新材料中处理多体问题的新变分方法在杂质团簇和金属微团簇等介观区域，采用多构型自洽场（MCSCF）方法和浮动椭球高斯轨道（FEGO）方法，（8）MgO极性表面新材料相的电子结构计算表面，Si(100)2X1/alkeli，Si(100) 重建表面，(9) 的发展如上所述，本研究项目组一直在积极工作，并取得了许多新的有趣且重要的成果。