Application of the Orthogonalized-Plane-Wave Method to Lithium Chloride, Sodium Chloride, and Potassium Chloride

Kunz, A. Barry

doi:10.1103/physrev.175.1147

Cited by 93 publications

(9 citation statements)

References 36 publications

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“…Thus the valence band width, (IFl5 -X,I) agrees with the OPW calculations of Kunz [3] to less than 0.5%, and differs by a factor of two from the previous APW results. Also the relative ordering of the levels X, and X, obtained here, is in agreement with the OPW and EPM rather than with the APW calculations.…”

Section: Comparison With Previous Calculationssupporting

confidence: 71%

“…[12]. The present input potentials in common with those used by Kunz [3] are based on the Herman-Skillman [ 131 non-relativistic codes for solving the Hartree-Fock-Slater atom-ion self consistent field equations. The APW programme developed in the present work does not use any of Loucks' routines which is, of course, also a feature in common with the computations of Kunz.…”

Section: Discussion Of the Results And Conclusionmentioning

confidence: 99%

“…However, the two band structures were found t o be similar, the differences essentially being described by rigid-band relative displacements, so that essential agreement between the two APW calculations was claimed. Unfortunately a comparison with the OPW calculations of Kunz [3] and the EPM results of Fong and Cohen [4] reveals quantitative and even qualitative differences. For example, taking IFl5 -X,,I as a measure of the valence band width, the APW and OPW calculations give 0.57 eV and 1.35 eV respectively.…”

Section: Comparison With Previous Calculationsmentioning

confidence: 96%

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Resolution of apparent APW–OPW energy band differences in NaCl

Melvin

Smith

1972

Physica Status Solidi (b)

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The electron energy bands in NaCl have been calculated by the augmented plane wave (APW) method. Substantial agreement is obtained with earlier orthogonalized plane wave and empirical pseudopotential calculations. There are large differences from two earlier APW calculations in which, it is suggested, numerical problems may have been present. Die Elektronenenergiebinder in NaCl wurden mit der APW-Methode berechnet. Mit friiheren OPW-und empirischen Pseudopotentialberechnungen wird wesentliche tfbereinstimmung erhalten. Es zeigen sich groBe Differenzen zu zwei friiheren APW-Berechnungen, bei denen, wie vermutet wird, numerische Probleme vorhanden gewesen sein konnen.

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Section: Comparison With Previous Calculationssupporting

confidence: 71%

Section: Discussion Of the Results And Conclusionmentioning

confidence: 99%

Section: Comparison With Previous Calculationsmentioning

confidence: 96%

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Resolution of apparent APW–OPW energy band differences in NaCl

Melvin

Smith

1972

Physica Status Solidi (b)

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“…18 The function for the density dependence of the RI with the parameters obtained from low-pressure measurements can thus not be extrapolated over an extended density range. Table VII gives experimental values for ‫,ץ/‪n‬ץ‬ 14,[58][59][60]62,67 and the results of band-structure calculations for the ⌫ 15 →⌫ 25 Ј transitions, 23,24,26,64 as well as experimental results for these transition energies. 31,33,42,68 The CJDOS parameter E d0 is in good agreement with these literature data.…”

Section: Examplesmentioning

confidence: 98%

Refractive index of the alkali halides.mI. Constant joint density of states model

Johannsen

1997

Phys. Rev. B

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The electronic contribution to the imaginary part of the dielectric function of the alkali halides is assumed to be proportional to E Ϫ2 above the onset of optical absorption, which is equivalent to the assumption of a constant joint density of states ͑CJDOS͒ model. In this approach the electronic contribution to the refractive index can be described by two parameters, the long-wavelength limit of the refractive index n ϱ and the frequency of the onset of optical absorption E x0 . Various fits of the corresponding model function to experimental dispersion data show that E x0 is closely related to the frequency of the lowest exciton. Exciton absorption and interband transitions from the p valence bands to s and d conduction bands make the main contributions to the imaginary part of the dielectric function. The relative shifts of the s and d bands with respect to the p bands with density have different signs, and make different contributions to the photoelastic behavior. The CJDOS model is extended to account for the different behavior of s and d bands, and it is shown that the available literature data for the density dependence of the refractive index can be related to the energies of the s and d bands, derived from optical spectra and band-structure calculations. Shock data for LiF and NaCl are discussed, as well as low-pressure results for KCl, KBr, and KI. Recent high-pressure results for CsI show a strong nonlinear density dependence of the refractive index, in contrast to the almost linear behavior of the lighter alkali halides. Within the CJDOS model, this nonlinear behavior can be related to the closure of the band gap in CsI. ͓S0163-1829͑97͒06011-6͔

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“…8, the L edges shift strongly towards I',, shaping the high energy side to the highest Pl exciton, split from the lowest by ~0 . 5 eV as in NaBr.…”

Section: Optical Spectra and Band Structurementioning

confidence: 90%

Optical Properties of Na and Li Halide Crystals at 55 °K

Baldini

Bosacchi

1970

Physica Status Solidi (b)

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New results on the low temperature reflectivitiy of Li and Na halides between 5 and 10 eV are reported and discussed on the basis of recent band structure calculations. Furthermore, fine structure accompanying the lowest exciton has been detected in some crystals. This structure is examined in detail and attributed to the exciton-phonon interaction.Ici on reporte de nouveaux resultats sure la reflectiviti! del halogenures de Li et, Na entre 5 et 10 eV, et on les commente apri.5 de recents calculs de la structure A bande. En outre, on a decouvert m e structure fine dans I'exciton A plus basse bnegie. Cette structure est examinee en detail et attribuee A l'interaction erciton-phonon.

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Application of the Orthogonalized-Plane-Wave Method to Lithium Chloride, Sodium Chloride, and Potassium Chloride

Cited by 93 publications

References 36 publications

Resolution of apparent APW–OPW energy band differences in NaCl

Resolution of apparent APW–OPW energy band differences in NaCl

Refractive index of the alkali halides.mI. Constant joint density of states model

Optical Properties of Na and Li Halide Crystals at 55 °K

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