Anomaly in the anisotropy of the aluminum work function

Fall, C. J.; Binggeli, N.; Baldereschi, A.

doi:10.1103/physrevb.58.r7544

Cited by 56 publications

(45 citation statements)

References 18 publications

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“…The effects of relaxation typically are described in terms of a lattice-plane characterization in relation to what the ideal, i.e., unrelaxed, bulk lattice would look like. In Table I the calculated surface-induced changes of the top interplanar distances are compared with other calculations 39,40 and experimental low-energy electron diffraction data. [42][43][44] The small outward relaxations of the Al͑111͒ and the Al͑100͒ surfaces found in other studies are reproduced, as are the oscillatory behavior of the Al͑110͒ multilayer relaxations.…”

Section: Resultsmentioning

confidence: 99%

Density-functional calculation of van der Waals forces for free-electron-like surfaces

et al. 2001

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Section: Resultsmentioning

confidence: 99%

Density-functional calculation of van der Waals forces for free-electron-like surfaces

et al. 2001

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“…Previous calculations of work functions based on metal slabs based on the DFT Fermi energy were in fairly good agreements with experimental measurements. 89,90 In the third step, we will apply the perturbative correction to the LDA exchange-correlation potential to determine the alignment in the GW approximation. 85,88 For semiconductors and insulators the Fermi level is separated from the VBM, and the position of VBM varies as the surface structure changes.…”

Section: External Energy Level Alignment: Tio 2 (110) Surfacementioning

confidence: 99%

Quasiparticle and optical properties of rutile and anataseTiO2

2010

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Quasiparticle excitation energies and optical properties of TiO 2 in the rutile and anatase structures are calculated using many-body perturbation-theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon coupling is not explicitly considered. In the GW method, several approximations are compared and it is found that inclusion of the full frequency dependence as well as explicit treatment of the Ti semicore states are essential for accurate calculation of the quasiparticle energy-band gap. The calculated quasiparticle energies are in good agreement with available photoemission and inverse photoemission experiments. The results of the GW calculations, together with the calculated static screened Coulomb interaction, are utilized in the Bethe-Salpeter equation to calculate the dielectric function ⑀ 2 ͑͒ for both the rutile and anatase structures. The results are in good agreement with experimental observations, particularly the onset of the main absorption features around 4 eV. For comparison to low-temperature optical-absorption measurements that resolve individual excitonic transitions in rutile, the low-lying discrete excitonic energy levels are calculated with electronic screening only. The lowest energy exciton found in the energy gap of rutile has a binding energy of 0.13 eV. In agreement with experiment, it is not dipole allowed but the calculated exciton energy exceeds that measured in absorption experiments by about 0.22 eV and the scale of the exciton binding energy is also too large. The quasiparticle energy alignment of rutile is calculated for nonpolar ͑110͒ surfaces. In the GW approximation, the valence-band maximum is 7.8 eV below the vacuum level, showing a small shift from density-functional theory results.

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“…Indeed, the HMM quantities are smooth ones, and HMM charge density and electrostatic field are null inside the structure. Following Fall et al, [17][18][19] we define locally averaged quantities labelled with bars, for instance: qðx; y; zÞ ¼ Ð Ð Ð vðx;y;zÞ dx 0 dy 0 dz 0 qðx 0 ; y 0 ; z 0 Þ=vðx; y; zÞ. The integration is performed on a a ffiffi 2 p ; a; a ffiffi 2 p h i rectangular cuboid vðx; y; zÞ centered around the point (x, y, z).…”

Section: B Dft Computationsmentioning

confidence: 99%

Static electric field enhancement in nanoscale structures

Lepetit

Lemoine

Márquez-Mijares

2016

Journal of Applied Physics

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We study the effect of local atomic-and nano-scale protrusions on field emission and, in particular, on the local field enhancement which plays a key role as known from the Fowler-Nordheim model of electronic emission. We study atomic size defects which consist of right angle steps forming an infinite length staircase on a tungsten surface. This structure is embedded in a 1 GV/m ambient electrostatic field. We perform calculations based upon density functional theory in order to characterize the total and induced electronic densities as well as the local electrostatic fields taking into account the detailed atomic structure of the metal. We show how the results must be processed to become comparable with those of a simple homogeneous tungsten sheet electrostatic model. We also describe an innovative procedure to extrapolate our results to nanoscale defects of larger sizes, which relies on the microscopic findings to guide, tune, and improve the homogeneous metal model, thus gaining predictive power. Furthermore, we evidence analytical power laws for the field enhancement characterization. The main physics-wise outcome of this analysis is that limited field enhancement is to be expected from atomic-and nano-scale defects. Published by AIP Publishing.

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Anomaly in the anisotropy of the aluminum work function

Cited by 56 publications

References 18 publications

Density-functional calculation of van der Waals forces for free-electron-like surfaces

Density-functional calculation of van der Waals forces for free-electron-like surfaces

Quasiparticle and optical properties of rutile and anataseTiO2

Static electric field enhancement in nanoscale structures

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