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

凝聚态物理学的许多最新进展是由于物理、材料科学和技术之间的相互作用而取得的。这种相互作用用图1所示的关联图来表示。这张相关图显示了21世纪的可能性，我们可以根据自己的愿望制造新材料，这些人造材料的诞生导致了新现象和新的物理概念的发现，并由此发明了新的设备。本研究项目的目的有两个：(1)建立一个理论框架来计算这种新材料的电子结构和稳定性；(2)利用(1)建立的理论设计一种新的假设的稳定材料。在寻找概念和新现象的永恒愿望的推动下，我们选择了以下八类材料作为研究对象：(1)半导体超薄层状超晶格；(2)半导体-金属超晶格；(3)石墨…更多插层化合物；(4)表现出金属-绝缘体过渡的掺杂半导体；(5)介观微团簇；(6)准晶体；(7)表面新材料相；(8)高温超导铜氧化物。本项目取得的突出成果如下：(1)高t__copper oxide中自旋极化子配对机制的提出和发展，(2)插层化合物（GIC_s）的提出和发展，(3)阐明GIC_s顺磁轨道磁化率的起源，(4)阐明GIC_s和石墨的核磁共振位移的起源，(5)建立了处理掺杂半导体中金属-绝缘体跃迁附近安德森局域区发现和电子-电子相互作用之间相互作用的理论框架。(6)发展了以介观体系处理新材料多体问题的新变分方法，如杂质团簇和金属微团簇，即多构型自一致粒子（MCSCF）法和漂浮椭球高斯轨道（FEGO）法；(8)MgO极性表面、Si(100)2X1/alkeli和Si（100）重构表面上新材料相的电子结构计算；(9)建立了处理微团簇电子附着动力学的理论框架。如上所述，本课题的研究小组一直在积极开展工作，并取得了一些有趣而重要的新成果。少

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