Electronic band structure of the alkali halides. II. Critical survey of theoretical calculations

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

doi:10.1103/physrevb.11.5190

Cited by 62 publications

(19 citation statements)

References 46 publications

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“…The HF gap of 22.40 eV is reduced to a correlated value of 13.50 eV. This result compares well with the experimental value of 13.5 eV [41,42] or 14.2 eV [43] as well as other calculated results of 13.9 eV [27] and 14.3 eV [28].…”

Section: Lifsupporting

confidence: 80%

Local ab initio Schemes to Include Correlations in the Calculated Band Structure of Semiconductors and Insulators

Albrecht

Fulde

2002

phys. stat. sol. (b)

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71.15.Qe; 71.20.Ps Dedicated to Professor Dr. Roland Zimmermann on the occasion of his 60th birthday Two basic methods to assess correlation effects on an ab initio level for excited states in semiconductors and insulators are presented. The construction of an effective Hamiltonian and a Green's function approach are described. Both methods are based on a local description of the correlation effects, using Wannier-type Hartree-Fock orbitals as a starting point. Numerical efficiency is derived from the combination of the correlation methods with a general incremental scheme, which allows to focus on the important correlation contributions and arranges them in rapidly converging series. This scheme also gives a guideline to the economic use of suitable approximations for different contributions. The methods suggested lead to systematically improvable numerical results. Their feasibility is demonstrated in applications to the valence bands of Si and C and the band structures of the ionic crystals LiH and LiF. A good overall agreement with experiments is achieved.

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Section: Lifsupporting

confidence: 80%

Local ab initio Schemes to Include Correlations in the Calculated Band Structure of Semiconductors and Insulators

Albrecht

Fulde

2002

phys. stat. sol. (b)

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“…For Ce 3+ , Pr 3+ and Nd 3+ incorporated in NaCl fast d-f emission of these lanthanides may be observed, since the bandgap of sodium chloride is rather large ($8.5 eV) [3,4]. Our measurements confirm that the bandgap is of about 8.5 eV (about 145 nm).…”

Section: Introductionsupporting

confidence: 82%

Luminescent salt

Zych

Donegá

Meijerink

2009

Journal of Luminescence

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a b s t r a c tIn this contribution, we report on the f-f and d-f luminescence of Ce 3+ , Pr 3+ and Nd 3+ in NaCl. The samples were prepared by rapid quenching of a NaCl-melt doped with lanthanides. It is shown that both f-f and d-f emission from lanthanide ions can be observed. Excitation and emission spectra are discussed. In addition to being interesting from a fundamental point of view, it will be argued how the simple alkali halides doped with trivalent lanthanides may be promising as hosts for new scintillator materials.

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“…In the formulae (ll), (12) h numbers the primitive unit cells, while in (13), (14) it numbers the large unit cells. It is obvious that summation of core attraction integrals over the whole lattice is very complicate.…”

Section: The Mulligen-ruedenberg Approximation In the Luc Calculationmentioning

confidence: 99%

Large unit cell calculations of the band structure of ionic crystals using the Mulliken‐Ruedenberg approximation

Ėvarestov

Ermoshkin

1978

Physica Status Solidi (b)

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The Mulliken-Ruedenberg approximation which has been developed for the molecular calculations is generalized for solids in the framework of the large unit cell approach. I n such model the periodical boundary conditions are taken into account. The calculations of the main features of the band structure for the series of alkali halides are performed using the LUC model in the Mulliken-Ruedenberg approximation. A comparison is given between the results obtained and both the experimental date and results of band structure calculations using the LCAO basis set. The conclusion is drawn that the application of the Mulliken-Ruedenberg approximation for the Hamiltonian matrix element estimation allows to obtain quite satisfactory results for ionic crystals without any preliminary calibration of atomic parameters.YpaBHeHm p a a p a 6 o~a~~o r o The large unit cell (LUC) approach has been introduced and developed in [ 1,2]. It has the purpose of considering the problem of point defects in solids and has many substantial advantages over other approaches used. Being combined with the theory of special points in the Brillouin zone (BZ) [3], the LUC approach allows to consider both the electronic structure of perfect and imperfect crystals as well, which makes possible the consistent definition of local level positions in the band scheme of the crystal. As it takes into account the translational symmetry of crystal, the LUC model is free of the main shortcoming of the widely used cluster model, namely the presence of dangling bonds between the atoms of molecular fragments and the rest crystal. At the same time the LUC model conserves the quasi-molecular features of calculation, which allows to trace back the connection between the crystal properties and the properties of individual atoms.The LUC model is a more general approach compared with the model of small periodical clusters (SPC) [4] which is used in the theory of deep impurity levels in graphite, boron nitride, and some other problems The detailed comparison of the LUC model and the SPC model has been given in [5], and now we note only the main differences of these approaches.In the LUC model the periodic boundary conditions (PBC) of Born-von Karman should be introduced for the main region of the crystal consisting of a sufficiently large number of unit cells, whereas the wave function should be calculated for a com-

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Electronic band structure of the alkali halides. II. Critical survey of theoretical calculations

Cited by 62 publications

References 46 publications

Local ab initio Schemes to Include Correlations in the Calculated Band Structure of Semiconductors and Insulators

Local ab initio Schemes to Include Correlations in the Calculated Band Structure of Semiconductors and Insulators

Luminescent salt

Large unit cell calculations of the band structure of ionic crystals using the Mulliken‐Ruedenberg approximation

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