Article Abstract:
A study was conducted to analyze scanning tunneling microscope images of graphite using ab initio periodic Hartree-Fock computations. A tunneling current was generated by the application of a small bias voltage between the tip and sample. Experimental results indicated that the ab initio results correlated with published density functional and tight-binding results. In addition, the computations supported a number of experimental features such as increases in the magnitude of the bias voltage.
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Article Abstract:
The rutile form of Ti[O.sub.2] is considered as a test case to analyze the potentiality of the time dependent density functional theory for the description of core excitation spectra in transition metal oxides. The partial density of unoccupied states relative to the each core hole is considered in order to get a proper interpretation of the calculated spectral features in terms of the dominant contribution of the atomic orbital to the final virtual molecular orbital.
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Article Abstract:
The time dependent density functional theory (TDDFT) was employed to calculate the X-ray adsorption spectra of the alkaline-earth oxides at metal K and L and oxygen K edges. The configuration mixing explicitly included in the TDDFT schemes appears mandatory for a correct reproduction of the oscillatory strength distribution in the metal 2p spectra.
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