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教授与维也纳大学物理化学系的Adolf Neckel和Raimund Podloucky教授以及维也纳工业大学技术电化学研究所的Peter Weinberger教授继续进行固体材料电子结构的联合研究。这些大学的合作电子结构理论小组一直积极参与开发高度复杂的、完全自洽的局部密度计算机代码，用于计算大块固体、表面和合金的电子结构。他们还从第一性原理计算了自旋极化光电流，这是最近成立的一个由美国国家科学基金会资助的材料研究小组（MRG）对材料磁性的特别兴趣。西北研究组在薄膜电子结构的计算方面有丰富的经验，而两个奥地利研究组提供了计算角度分辨光发射和逆光发射强度的能力。他们将使用这些计算方法共同研究广泛的现象，包括表面的磁性，界面，表面上的化学吸收覆盖层，以及MRG实验成员感兴趣的自旋极化光电流。他们也有兴趣继续研究氧无序在新型高温超导体性能中的作用。新材料研究小组集中在一个实验项目上，使用先进的自旋敏感光谱技术和先进的电子结构计算技术，在一个协调的磁学和磁性材料研究项目中。西北大学小组计算自旋极化光电流的能力的一个关键因素是奥地利-美国交流计划。它允许开发利用西北大学开发的强大薄膜能力的软件，也为高温超导体的光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.