Electronic Structure and Properties of Bulk Solids and Surfaces

理论研究将使用新的理论/计算能力，这些能力是为了在局部密度泛函理论中研究复杂固体和表面的电子结构和性质而开发的。我们的薄膜和块状固体的全能全势线性化增广平面波方法将应用于(I)过渡金属和稀土金属表面的结构、电子和磁性的研究以及(Ii)高温超导体的电子结构和性质的测定。这些结果将被用作发展激子超导性的定量理论的起点。第(1)和(2)中的研究将与若干实验小组正在进行的研究工作合作(并在其支持下)进行。此外，他们还建议利用他们最近获得的具有周期势的哈密顿量的形式性质来发展一种实用的计算方法(基于库仑函数对变相方法的重新表述)，用于块状固体的能带计算和处理杂质、表面和声子。

Theoretical studies will be performed with new theoretical/computational capabilities which have been developed for investigating the electronic structure and properties of complex solids and surfaces within local density functional theory. Our total energy full potential linearized augmented plane wave (FLAPW) approach for thin films and bulk solids will be applied to (i) the study of the structural, electronic and magnetic properties of transition metal and rare-earth metal surfaces and (ii) the determination of the electronic structure and properties of the high temperature superconductors. These latter results will be used as a starting point for developing a quantitative theory of excitonic superconductivity. The studies in (i) and (ii) will be undertaken in collaboration with (and support of) the research efforts being carried out by a number of experimental groups. In addition, they propose to employ the formal properties of a Hamiltonian with periodic potential which they have recently obtained to develop a practical computational method (based on a reformulation of the variable phase method in terms of the Coulomb functions) to be used in band calculations for bulk solids and to treat impurities, surface and phonons.