Abstract
We have calculated the electronic structure of cubic KTaO 3 using the self-consistent tight-binding linear muffin-tin orbital method (TB-LMTO) as well as the full-potential linear muffin-tin orbital method (FP-LMTO). Due to the generalization of the one-step model of photoemission to the case of several atoms per unit cell and the development of the full-potential photoemission theory, a detailed study of angle-resolved ultraviolet photoemission (ARUPS) intensities is possible now. Therefore, we present calculated photoemission spectra from the (100) surface of a KTaO 3 crystal in the cubic phase by excitation with unpolarized Ne I and He I radiation. The results include a comparison of theoretical data calculated from TB-LMTO and FP-LMTO potentials with recently measured experimental spectra. The overall agreement between theory and experiment turns out to be very satisfactory.
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