Biomedical subjects

G Duscher

Publications and source records attributed to G Duscher.

4 recordsLinked to original sources

PubMed2001

Nonstoichiometry and the electrical activity of grain boundaries in SrTiO3.

A combination of experiments and first-principles calculations is used to show that grain boundaries in SrTiO3 are intrinsically nonstoichiometric. Total-energy calculations reveal that the introduction of nonstoichiometry into the grain boundaries is energetically favorable and results in structures that are consistent with atomic-resolution Z-contrast micrographs. Electron energy-loss spectra provide direct evidence of nonstoichiometry. These results and calculations for nonstoichiometric grain boundaries provide an explanation of the microscopic origin of the "double Schottky barriers" that dominate the electrical behavior of polycrystalline oxides.

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PubMed2001

Core-hole effects on energy-loss near-edge structure.

We present first-principles electron energy-loss near-edge structure calculations that incorporate electron-hole interactions and are in excellent agreement with experimental data obtained with X-ray absorption spectroscopy (XAS) and electron energy-loss spectroscopy (EELS). The superior energy resolution in XAS spectra and the new calculations make a compelling case that core-hole effects dominate core-excitation edges of the materials investigated: Si, SiO2, MgO, and SiC. These materials differ widely in the dielectric constant leading to the conclusion that core-hole effects dominate all core-electron excitation spectra in semiconductors and insulators. The implications of the importance of core-holes for simulations of core-electron excitation spectra at interfaces will be discussed.

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PubMed2000

Excitonic effects in core-excitation spectra of semiconductors

Core-electron excitation spectra are used widely for structural and chemical analysis of materials, but interpretation of the near-edge structure remains unsettled, especially for semiconductors. For the important Si L(2,3) edge, there are two mutually inconsistent interpretations, in terms of effective-mass excitons and in terms of Bloch conduction-band final states. We report ab initio calculations and show that neither interpretation is valid and that the near-edge structure is in fact dominated by short-range electron-hole interactions even though the only bound excitons are effective-mass-like.

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PubMed1999

Correlating Atomic Scale Experimental Observations to Develop Three-Dimensional Structural Models for Grain Boundaries in Oxides.

: Determining the three-dimensional atomic structure of grain boundaries is a crucial first step toward understanding how these defects control the overall bulk properties of materials. In this report we discuss the correlation of experimental atomic resolution Z-contrast images and electron energy loss spectrometry (EELS) to achieve this goal. Initial structural analysis is afforded through empirical bond-valence potentials. This structure is then refined using multiple scattering analysis of the energy loss spectra. These techniques are demonstrated in the analysis of a 27 degrees MgO [001] tilt grain boundary. Through this analysis, we were able to determine specific atomic locations of Ca dopants found present at this grain boundary.

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