摘要:
The authors present first-principles computations together with corresponding angle-resolved photoemission measurements in order to delineate the shape and polarization dependence of the spectral feature associated with the CuO plane-related bands from the (001) surface of YBaCuO{sub 6.9}. Theoretical predictions are found to be in remarkable agreement with the observed character of the spectral feature between 0 and 0.3 eV binding energy (for k{sub } values along the -S line), and indicate that the local-density-approximation based wave-functions implicit in the theory provide a reasonable description of the CuO plane band states near the Fermi energy. The computations also show that of the six possible surface terminations, the ARPES spectra from Y123(001) surface are reasonably described by the BaO/CuO ideal surface termination, i.e. by assuming a BaO layer followed by a CuO plane layer below.
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