Electronic band structure of the alkali halides. I. Experimental parameters

Poole, R. T.; Jenkin, J.G.; Liesegang, J.; Leckey, Robert

doi:10.1103/physrevb.11.5179

Cited by 329 publications

(100 citation statements)

References 55 publications

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“…The two-hole localisation energy for transition metal ions, obtained from the Auger electron spectrum, has nearly the same value [24]. We note that this hole localisation energy is substantially larger than the width (approximately 3 eV) of the valence band [25], so that in this case the condition for localisation [5,6] as a present to desorption induced by core-electron excitation is satisfied. As noted above, there are two obvious components in the quadratic dependence of energy E on the change q in ionic charge.…”

Section: Localisation Of Two Holesmentioning

confidence: 77%

A theoretical study of desorption induced by electronic transitions in alkali halides

Itoh¹,

Stoneham²,

Harker³

1989

Surface Science Letters

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Section: Localisation Of Two Holesmentioning

confidence: 77%

A theoretical study of desorption induced by electronic transitions in alkali halides

Itoh¹,

Stoneham²,

Harker³

1989

Surface Science Letters

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“…Using various methods [30,31], the lattice parameters of cesium chloride crystal structure was investigated. This crystal structure has cubic structure with the space groups Pm-3m.…”

Section: Discussion and Resultsmentioning

confidence: 99%

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles

Bingol

Erdinç

Akkuş

2015

Int. J. Simul. Multisci. Des. Optim.

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-The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model.

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“…58 Therefore the increase of ligand relaxation along the KCl-NaCl-LiCl series compensates the corresponding increase of the madelung potential and the ground state of the silver center remains below the bottom of the conduction band.…”

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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Electronic band structure of the alkali halides. I. Experimental parameters

Cited by 329 publications

References 55 publications

A theoretical study of desorption induced by electronic transitions in alkali halides

A theoretical study of desorption induced by electronic transitions in alkali halides

Electronic band structure, optical, dynamical and thermodynamic properties of cesium chloride (CsCl) from first-principles

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

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