Valence bands of AgCl and AgBr: uv photoemission and theory

Tejeda, J.; Shevchik, N. J.; Braun, Wolfgang; Goldmann, A.; Cardona, M.

doi:10.1103/physrevb.12.1557

Cited by 130 publications

(57 citation statements)

References 24 publications

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“…It is seen that the direct or indirect bandgaps computed by the B3LYP are close to the experimental data [18][19][20][21]. The present DFT (with LDA and GGA) calculations underestimate the bandgap in comparison to the experimental data.…”

Section: Results and Discussion 41 Energy Bands And Dos Insupporting

confidence: 60%

“…The total DOS for AgCl (Fig. 1) computed using the FP-LAPW method shows a sharp peak at -1.83 eV in the valence Ag4d band, while the previous theoretical and experimental work [14,19] shows this peak at -2.2 eV and -3.0 eV, respectively. Our B3LYP calculations, with energy scale E -E F, gives the peak position of the most intense peak at -2.40 eV.…”

Section: Results and Discussion 41 Energy Bands And Dos Inmentioning

confidence: 89%

“…3), the position of the sharpest peak (arising from the Ag-4d band) from FP-LAPW-and B3LYP-based total DOS turns out to be at -2.45 eV and -3.0 eV, respectively. Earlier theoretical [14] and experimental [19] data on AgBr reports these positions at -2.8 eV and -3.5 eV, respectively.…”

Section: Results and Discussion 41 Energy Bands And Dos Inmentioning

confidence: 90%

“…These authors have included exchange-correlation potential for structural properties using GGA of Perdew and Wang [10]. Several other workers have reported theoretical [11][12][13][14][15][16][17][18][19] and experimental studies [17][18][19][20][21] on these halides that mainly include elastic constants, electronic structure calculations using various approximations, pressure-dependent study of phonons, electron-energy-loss spectra (EELS), local dielectric permittivity, refractive index, absorption coefficients, photoemission spectra, ultraviolet absorption and reflectivity spectra, etc.…”

mentioning

confidence: 99%

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Band‐structure calculations and electron momentum densities of AgCl and AgBr

Rathor

Arora²,

Ahuja

2008

Physica Status Solidi (b)

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We report the band‐structure calculations and the first ever electron momentum densities of AgCl and AgBr. Isotropic Compton profiles of these compounds are measured at an intermediate resolution using a 20 Ci 137Cs Compton spectrometer. We have computed Compton profiles, energy bands, density of states and charge density using Hartree–Fock and density‐functional theories. It is seen that the Hartree–Fock theory‐based Compton line shapes are in a better agreement with the measurements. In addition, we have also derived the energy bands and density of states using the full‐potential linearized augmented plane‐wave method. The Compton data is also analyzed at the equal‐valence‐electron‐density scale. The present data shows that AgBr is more covalent than AgCl, which is in agreement with the present Mulliken's population analysis, valence charge densities and other available ionicity trends. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Results and Discussion 41 Energy Bands And Dos Insupporting

confidence: 60%

Section: Results and Discussion 41 Energy Bands And Dos Inmentioning

confidence: 89%

Section: Results and Discussion 41 Energy Bands And Dos Inmentioning

confidence: 90%

mentioning

confidence: 99%

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Band‐structure calculations and electron momentum densities of AgCl and AgBr

Rathor

Arora²,

Ahuja

2008

Physica Status Solidi (b)

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“…The main difference between alkali chlorides and AgCl appears, however, in the position of the bottom of the conduction band, being equal to 3.25 eV for AgCl. 60 Using the simple model described in Sec. IV A, we find ⌬ c ϭϪ0.5 eV suggesting that a localized Ag 0 center is not likely to be formed inside the more covalent AgCl lattice.…”

Section: The Stability Of the Localized Ag 0 Center In Other Latticesmentioning

confidence: 99%

Neutral atoms in ionic lattices: Stability and ground-state properties ofKCl:Ag0

et al. 2000

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The equilibrium geometry of Ag 0 centers formed at cation sites in KCl has been investigated by means of total-energy calculations carried out on clusters of different sizes. Two distinct methods have been employed: First, an ab initio wave-function based method on embedded clusters and second, density-functional theory ͑DFT͒ methods on clusters in vacuo involving up to 117 atoms. In the ab initio calculations the obtained equilibrium Ag 0 -Cl Ϫ distance R e is 3.70 Å, implying a large outward relaxation of 18%, along with 7% relaxation for the distance between Ag 0 and the first K ϩ ions in ͗100͘ directions. A very similar result is reached through DFT with a 39-atom cluster. Both approaches lead to a rather shallow minimum of the total-energy surface, the associated force constant of the A 1g mode is several times smaller than that found for other impurities in halides. These conclusions are shown to be compatible with available experimental results. The shallow minimum is not clearly seen in DFT calculations with larger clusters. The unpaired electron density on silver and Cl ligands has been calculated as function of the metal-ligand distance and has been compared with values derived from electron-paramagnetic resonance data. The DFT calculations for all cluster sizes indicate that the experimental hyperfine and superhyperfine constants are compatible when R e is close to 3.70 Å. The important relation between the electronic stability of a neutral atom inside an ionic lattice and the local relaxation is established through a simple electrostatic model. As most remarkable features it is shown that ͑i͒ the cationic Ag 0 center is not likely to be formed inside AgCl, ͑ii͒ in the Ag 0 center encountered in SrCl 2 , the silver atom is probably located at an anion site, and ͑iii͒ the properties of a center-like KCl:Ag 0 would experience significant changes under hydrostatic pressures of the order of 6 GPa.

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Full-Potential Study of the Electronic Structure of Silver Halides

Okoye

2002

phys. stat. sol. (b)

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PACS: 71.15Ap; 71.15Mb; 71.15Nc; 71.20Ps We present first-principles structural and electronic structure calculations of the silver halides AgF, AgCl, AgBr and AgI in their rocksalt NaCl-structure. The full-potential linearized augmented plane-wave (FP-LAPW) method is used, and for the exchange and correlation, the local density approximation (LDA) and generalized gradient approximations (GGA) are employed. The effect of spin-orbit coupling has also been incorporated. The results obtained using generalized gradient approximations are in better agreement with experimental data than those obtained using local density approximations. The inclusion of spin-orbit coupling leads to slight changes in the results. The location of the valence band maximum, the conduction band minimum as well as the peaks in the density of states (DOS) are correctly predicted for all the crystals.

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Valence bands of AgCl and AgBr: uv photoemission and theory

Cited by 130 publications

References 24 publications

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Neutral atoms in ionic lattices: Stability and ground-state properties ofKCl:Ag0

Full-Potential Study of the Electronic Structure of Silver Halides

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