Valence-band energy-momentum densities of amorphous<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SiO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>by<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn /><mml:mo>(</mml:mo><mml:mi>e</mml:mi><mml:mo>,</mml:mo><mml:mn>2</mml:mn><mml:mi>e</mml:mi><mml:mo>)</mml:mo><mml:mn /></mml:math>spectroscopy

Zhang, Fang; Guo, X.; Canney, S. A.; Utteridge, S.; Ford, Michael J.; McCarthy, Ian E.; Kheifets, Anatoli; Vos, Maarten; Weigold, E.

doi:10.1103/physrevb.57.4349

Cited by 13 publications

(6 citation statements)

References 33 publications

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“…The antibonding states in the conduction band are separated from the valence band by a band gap with width 5.7 eV. The predicted width of the band gap is much smaller than the experimental value of 8.9 eV [49], but is consistent with other ab initio calculations which have not included any non-local corrections for the exchange correlation energy [30,50,51].…”

Section: Cu Impurity In Siosupporting

confidence: 84%

Ab initiostudy of Cu diffusion inα-cristobalite

et al. 2012

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We have studied the geometries, formation energies, migration barriers and diffusion of a copper interstitial with different charge states with and without an external electric field in the α-cristobalite crystalline form of SiO 2 using ab initio computer simulation. The most stable state almost throughout the band gap is charge q = +1. The height of the migration barrier depends slightly on the charge state and varies between 0.11 and 0.18 eV. However, the charge has a strong influence on the shape of the barrier, as metastable states exist in the middle of the diffusion path for Cu with q = +1. The heights and shapes of barriers also depend on the density of SiO 2 , because volume expansion has a similar effect to increase the positive charge on Cu. Furthermore, diffusion coefficients have been deduced from our calculations according to transitionstate theory and these calculations confirm the experimental result that oxidation of Cu is a necessary condition for diffusion. Our molecular dynamics simulations show a similar ion diffusion, and dependence on charge state. These simulations also confirm the fact that diffusion of ions can be directly simulated using ab initio molecular dynamics.

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Section: Cu Impurity In Siosupporting

confidence: 84%

Ab initiostudy of Cu diffusion inα-cristobalite

et al. 2012

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“…The angle-integrated intensity curves show two typical spectra as shown in Fig.4(b). The black curve with stronger intensity near E F is attributed to the Pt electron, and the blue curve with suppressed intensity near E F and a peak at ≈ -13 eV is attributed to the bare SiO 2 /Si substrate [23]. By integrating the spectral weight of the blue shadow area which is characteristic of SiO 2 /Si ( Fig.4(b)), the spatial map ( Fig.4(c)) shows similar shape with SiO 2 /Si in the optical image ( Fig.4(a)).…”

Section: Resultsmentioning

confidence: 99%

“…4(b). The black curve with stronger intensity near E F is attributed to the Pt electron, and the blue curve with suppressed intensity near E F and a peak at ≈ -13 eV is attributed to the bare SiO 2 /Si substrate [23]. By integrating the spectral weight of the blue shadow area which is characteristic of SiO 2 /Si (Fig.…”

Section: Methodsmentioning

confidence: 99%

Electronic structure of transferred graphene/h-BN van der Waals heterostructures with nonzero stacking angles by nano-ARPES

Wang

Chen

Wan

et al. 2016

J. Phys.: Condens. Matter

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“…A second discrepancy, that is also observed for all other oxides studied by EMS so far [24][25][26][27], is that the ratio between the observed intensity of the O 2p derived band relative to that of the O 2s derived band differs from the calculated one by at least a factor of two. This is obvious in figure 8.…”

Section: Momentummentioning

confidence: 81%

“…In the first place, the separation between the O 2s and O 2p parts of the valence band is larger in the experiment than predicted by the FP-LMTO method by about 2 eV. This discrepancy is not unique for V 2 O 3 , and is observed for most oxides studied by EMS [24][25][26][27]. It could be a problem related to density functional theory (DFT).…”

Section: Momentummentioning

confidence: 81%

Spectral momentum densities of vanadium and vanadium oxide as measured by high energy (e, 2e) spectroscopy

Chen¹,

Gale²,

Kheifets³

et al. 2005

J. Phys.: Condens. Matter

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The spectral momentum densities of vanadium metal and V2O3 are measured by electron momentum spectroscopy. Results are compared with band structure calculations based on density functional theory (DFT). Qualitatively, the agreement between theory and experiment is good. The calculated total band width of vanadium metal (6.5 eV) is in excellent agreement with the observed one (6.5 ± 0.25 eV). The splitting between the outer and inner valence bands in V2O3 is 2 eV larger in the experiment than in the density functional theory calculation. The observed momentum distributions agree reasonably well with the calculated distributions with the exception of the intensity of the outer valence band relative to the inner valence band in V2O3: the outer valence band is less intense than calculated. The momentum density near the Fermi level in V metal resembles that of atomic V 3d orbitals. However, momentum profiles of the V 3d orbitals in V2O3 are much more sharply peaked than the atomic 3d orbital in both the theory and experiment. Correlation effects are discussed and theoretical problems in describing EMS data from narrow band systems are identified.

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Valence-band energy-momentum densities of amorphousSiO2by(e,2e)spectroscopy

Cited by 13 publications

References 33 publications

Ab initiostudy of Cu diffusion inα-cristobalite

Ab initiostudy of Cu diffusion inα-cristobalite

Electronic structure of transferred graphene/h-BN van der Waals heterostructures with nonzero stacking angles by nano-ARPES

Spectral momentum densities of vanadium and vanadium oxide as measured by high energy (e, 2e) spectroscopy

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