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

凝聚态物理学的许多新进展是由于凝聚态材料科学与技术之间的相互作用而产生的。这种相互作用用图1所示的相关图示意性地表示。这种相关性预示着21世纪的可能性，我们可以根据我们的愿望制造新材料，这种人造材料的诞生导致发现新现象和新的物理概念，并从中发明新设备。本研究项目的目的是双重的：（1）建立了计算这类新材料的电子结构和稳定性的理论框架;利用（1）所建立的理论设计一种新的假设稳定材料，在不断寻找新概念和新现象的愿望的驱使下，我们选择了以下八类材料作为研究对象：（1）半导体层状超晶格;（2）超导金属超晶格;（3）石墨超晶格; 关于我们 该项目的主要研究领域包括：（1）介层化合物;（2）具有金属-绝缘体转变的掺杂金属氧化物;（3）介观状态下的微团簇;（4）准晶体;（5）表面上的新材料相;（6）高温超导铜氧化物。（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（GIC_s）的提出和发展，（3）阐明GIC_s顺磁轨道可插性的起源，（4）阐明了GIC_s和石墨的NMR位移的起源;（5）建立了处理掺杂半导体中金属-绝缘体相变附近Anderson定域区中发现和电子-电子相互作用之间相互作用的理论框架。(6)发展了在介观区域处理新材料中杂质团簇和金属微团簇等多体问题的新变分方法，即多重自洽场（MCSCF）方法和浮动椭球高斯轨道（FEGO）方法。（8）MgO极性表面，Si（100）2X_1/alkeli，Si（100）重构表面;（9）建立了微团簇动力学和电子附着的理论框架.如上所述，本研究课题组一直在积极地工作，并取得了一些新的重要成果.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