Ab initio periodic Hartree-Fock calculations for interpretation of the scanning tunneling microscope (STM) images of graphite

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.

Research, Scanning tunneling microscopy, Graphite

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Time dependent density functional theory of X-ray adsorption spectroscopy of alkaline-earth oxides

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.

Extended X-ray absorption fine structure, Density functionals, Density functional theory, Chemical properties, Alkaline earth metals

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