1ST PRINCIPLES ANGLE-RESOLVED PHOTOEMISSION INTENSITY CALCULATIONS FOR YBA2CU3O7(001)-SURFACE

We discuss first-principles angle-resolved photoemission (ARPES) intensity calculations for the (001)-surface of YBa2Cu3O7, with focus on spectra for k(parallel-to)-values along the GAMMAS symmetry direction. The theoretical spectra show the sensitivity of the spectral shape to the specific surface termination used in the computations. The experimental spectra however appear to be well-described by assuming the first layer to be BaO followed by the CuO2 Plane layer. Effects of the direction of polarization vector of the incident light on the spectra are examined; in particular, we show that the predicted behavior of the spectral feature arising from the CuO2 plane bands is in remarkable accord with experiments. This result gives confidence in the reasonableness of the LDA wave functions implicit in the computations.