Self Consistent Field, SCF HOMO and LUMO for CuO2 Layer in Cuprates

Authors

H. Sahibudeen, San Jose State University
Juana Acrivos, San José State University

Document Type

Presentation

Publication Date

January 2004

Publication Title

Unknown Conference

Disciplines

Chemistry

Abstract

Before photoemission studies [1995] measured the symmetry of layer cuprate conduction states along the (xy),(-x-y) direction of the unit cell, a SCF analysis [1993] gave the symmetry of the HOMO & LUMO showing O:2pxy-O:2pxy charge de-localization for the conducting CuO2 layer in a superconducting cuprate (T'-Nd2CuO4 in the crystal field of point charges of nearest neighbor unit cells). The predictive power of MO calculations are applied now to understand the concept of valence and periodic lattice distortions commonly found in these solids [2003].

Comments

Poster Presentation.

Recommended Citation

H. Sahibudeen and Juana Acrivos. "Self Consistent Field, SCF HOMO and LUMO for CuO2 Layer in Cuprates" Unknown Conference (2004).