Electronic Structure and Properties of Bulk Solids and Surfaces

块状固体和表面的电子结构和性质

• 批准号: 9117818
• 负责人: Arthur Freeman
• 金额: $ 28万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-11-01 至 1994-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9117818&HistoricalAwards=false
• 关键词: Electronic; Structure; Properties; Bulk; Solids

Research will be undertaken in order to develop new theoretical and computational techniques and software for determining the structural, electronic and magnetic properties of bulk solids, surfaces and interfaces. Specific projects include (1) the development of fully relativistic moment polarized thin film Full Potential Linearized Augmented Plane Wave method and software for carrying out relativistic studies of magnetism, magnetic anisotropy and magneto-optical studies on surfaces and interfaces; (2) methods for calculating forces acting on atoms using the techniques developed in (1); (3) the development of the density functional coupled channel equation approach into a sophisticated computational method which can be used efficiently as the starting point for the next steps in solving the many-body problem with other techniques (including the quantum Monte Carlo method). Unique features of (3) include the ability to solve the energy band problem in more than three-dimensions which may be useful in describing quasi-crystals. %%% Continued research will be done on the magnetic properties of bulk, surface and interfacial magnetism based on calculations of the electronic structure. Additional work will be done on the development of computational techniques which will facilitate the efficient and accurate calculations of these properties. The group at Northwestern is one of the international leaders doing this type of work.

将进行研究，以发展新的理论和 计算技术和软件来确定 散装固体的结构、电子和磁性， 表面和界面。 具体项目包括：（1） 全相对论性矩极化薄膜的研制 势线性化增广平面波法及其软件 对磁性、磁各向异性、 表面和界面的磁光研究;（2）方法 用于计算作用在原子上的力， （1）发展;（3）密度泛函的发展 耦合通道方程方法， 计算方法，可以有效地用作起始 在解决多体问题的下一个步骤中， 其他技术（包括量子蒙特卡罗方法）。 （3）的独特特征包括能够解决能带 在三维以上的问题，这可能是有用的， 描述准晶体。 %%% 将继续研究块体的磁性， 表面和界面磁性的基础上计算的 电子结构 还将在以下方面开展更多工作： 发展计算技术，这将有助于 这些属性的有效和准确的计算。 本集团 在西北大学， 工作。