US-Austria Cooperative Research: Electronic Structure and Energetics of Surfaces and Alloys

该奖项支持西北大学的Arthur J.Freeman教授继续与维也纳大学物理化学系的Adolf Neckel教授和Raimund PodLoucky教授以及维也纳理工大学技术电化学研究所的Peter Weinberger教授共同研究固体材料的电子结构。这些大学的合作电子结构理论小组积极参与开发高度复杂、完全自洽的局域密度计算机代码，用于计算块状固体、表面和合金的电子结构。他们也一直在根据第一原理计算自旋偏振光电流，这对最近成立的美国国家科学基金会资助的材料磁性研究小组(MRG)来说是特别感兴趣的。西北小组在计算薄膜的电子结构方面拥有丰富的经验，奥地利的两个小组提供了计算角度分辨光电发射和反向光电发射强度的能力。他们将使用这些计算方法来共同研究广泛的现象，包括表面、界面、表面上化学吸附的覆盖层的磁性，以及MRG实验成员感兴趣的自旋极化光电流。他们还有兴趣继续研究氧无序在新型高温超导体性能中的作用。新材料研究小组以一项实验计划为中心，在磁性和磁性材料研究的协调计划中使用先进的自旋敏感光谱技术和最先进的电子结构计算。西北小组计算自旋偏振光电流能力的一个关键因素是奥地利和美国的交换计划。它允许开发软件，以利用西北大学开发的强大的薄膜能力，并为高温超导体的光电子发射研究做出了贡献。

This award supports Professor Arthur J. Freeman of Northwestern University to continue an ongoing joint study of the electronic structure of solid materials with Professors Adolf Neckel and Raimund Podloucky of the Department of Physical Chemistry of the University of Vienna and Professor Peter Weinberger, Institute of Technical Electrochemistry, Technical University of Vienna. The collaborating electronic structure theory groups at these universities have been actively involved in the development of highly sophisticated, fully self consistent local density computer codes for the calculation of the electronic structures of bulk solids, surfaces and alloys. They have also been calculating from first principles spin polarized photocur- rents which are of special interest to a recently established NSF- funded Materials Research Group (MRG) on the Magnetic Properties of Materials. The Northwestern group brings extensive experience in the calculation of the electronic structure of thin films and the two Austrian groups offer capabilities to perform calculations of the intensity of angle resolved photoemission and inverse photoemission. They will use these computational methods to investigate jointly a wide range of phenomena, including the magnetic properties of surfaces, interfaces, chemisorbed overlayers on surfaces, and the spin polarized photocurrents of interest to the experimental members of the MRG. They are also interested in pursuing studies of the role of oxygen disorder in the properties of the new high temperature superconductors. The new Materials Research Group is centered on an experimental program to use advanced spin-sensitive spectroscopic techniques and advanced state of the art electronic structure calculations in a coordinated program of research on magnetism and magnetic materials. A key factor in the ability of the Northwestern group to calculate spin-polarized photocurrents has been the Austrian-US exchange program. It has permitted the development of software for exploiting the powerful thin film capabilities developed at Northwestern and has also contributed to research on photoemission from high temperature superconductors.