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Fischer, Bernhard; Pollak, R. A.; DiStefano, T. H.; Grobman, W. D.

doi:10.1103/physrevb.15.3193

Cited by 126 publications

(25 citation statements)

References 34 publications

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“…The electronic density of states (EDOS) for a 192-atom a-SiO 2 is shown in Fig.7. The EDOS is comparable with the results obtained by Sarnthein and co-workers 26 and hence with the X-ray photoemission spectra (XPS) 33 in the sense that the states are well reproduced. There are three distinct regions of occupied states.…”

Section: Resultssupporting

confidence: 79%

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

2015

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We introduce a novel structural modeling technique: Force Enhanced Structural Refinement (FESR). The technique incorporates interatomic forces in Reverse Monte Carlo (RMC) simulations for structural refinement by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes the total-energy and forces from an interatomic potential. We illustrate the usefulness of the approach by studying a-SiO2 and a-Si. The structural and electronic properties of the FESR models agree well with experimental neutron and x-ray diffraction data, and the results obtained from previous molecular-dynamics simulations of a-SiO2 and a-Si. We have shown that the method is more efficient than the conventional molecular-dynamics simulations via 'melt-quench'. The computational time in FESR has been observed to scale quadratically with the number of atoms.

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Section: Resultssupporting

confidence: 79%

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

2015

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“…The peak ∼10.6 eV can be assigned to the hybridized O2p-Si3s,3p bonding orbitals in Si-O-Si building blocks. 24,[53][54][55] The electronic state ∼11.5 eV, observed for SiO 2.5 films on Mo(112), 24,53 is missing here due to the absence of Si-O-Ru bonds in the silicate film grown on Ru(0001).…”

Section: Resultsmentioning

confidence: 99%

Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001)

et al. 2012

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A combination of density functional theory calculations and photoelectron spectroscopy provides new insights into the atomistic picture of ultrathin silica films grown on Ru(0001). The silica film features a double-layer silicate sheet formed by corner-sharing [SiO 4 ] tetrahedra and is weakly bound to the Ru(0001) substrate. This allows oxygen atoms to reversibly adsorb directly on the metal surface underneath the silica film. We demonstrate that the amount of adsorbed oxygen can be reversibly varied by vacuum annealing and oxidation, which in turn result in gradual changes of the silica/Ru electronic states. This finding opens the possibility for tuning the electronic properties of oxide/metal systems without altering the thickness or the structure of an oxide overlayer.

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“…This effect is attributed to the formation of -Ge-O-Ge-entities above the -Ge-O-Pr-interface, because the spectrum resembles the typical VB shape of Ge oxide. 35,36,48,49 Thus, the lowest peak at 6.1 eV is identified as the lone-pair states of nonbonding O 2p electrons of the bridging oxygen atoms that interconnect the Ge oxide network. The second feature at 9.2 eV is the result of partial covalent bonding between Ge 4p and O 2p orbitals.…”

Section: -7mentioning

confidence: 99%

The influence of lattice oxygen on the initial growth behavior of heteroepitaxial Ge layers on single crystalline PrO2(111)∕Si(111) support systems

Giussani

Seifarth

Rodenbach

et al. 2008

Journal of Applied Physics

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A combined structure and stoichiometry study on the growth behavior of single crystalline Ge(111) layers on PrO2(111)∕Si(111) heterostructures is presented. Ex situ x-ray diffraction techniques indicate that the interaction between Ge and PrO2(111) results in a complete reduction of the buffer oxide to a cubic Pr2O3(111) film structure. In situ reflection high energy electron diffraction, x-ray and ultraviolet photoelectron spectroscopy studies demonstrate that this chemical reduction of the oxide support occurs during the initial Ge growth stage. The interaction of PrO2 with Ge results in the formation of an amorphous Ge oxide layer by the diffusion of lattice oxygen from the dielectric to the forming semiconductor deposit. After the complete conversion of PrO2 to cubic Pr2O3, the supply of reactive lattice oxygen is exhausted and the continuous Ge deposition reduces the initially formed amorphous GeO2-like film to GeO. The sublimation of volatile GeO uncovers the single crystalline cubic Pr2O3(111) film surface which provides a thermodynamically stable template for elemental Ge heteroepitaxy. A Volmer–Weber growth mode is observed which results after island coalescence in the formation of atomically smooth, single crystalline Ge(111) layers.

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Electronic structure of SiO2,Six

Cited by 126 publications

References 34 publications

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001)

The influence of lattice oxygen on the initial growth behavior of heteroepitaxial Ge layers on single crystalline PrO2(111)∕Si(111) support systems

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