Miscibility of Zinc Chalcogenides

Janetzko, Florian; Jug, Karl

doi:10.1021/jp040061+

Cited by 34 publications

(27 citation statements)

References 28 publications

(59 reference statements)

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“…The CCM corresponds to a periodic supercell model restricted to a single k point at Γ. Details of the implementation of the CCM and the refinement of selected zinc and sulfur parameters can be found elsewhere 33–36. This combination of method and model has been used successfully in recent studies on surface properties, in particular doping and the interaction with water 37–39…”

Section: Methodsmentioning

confidence: 99%

The effect of iron and copper impurities on the wettability of sphalerite (110) surface

et al. 2011

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The effect of impurities in the zinc sulfide mineral sphalerite on surface wettability has been investigated theoretically to shed light on previously reported conflicting results on sphalerite flotation. The effect of iron and copper impurities on the sphalerite (110) surface energy and on the water adsorption energy was calculated with the semi-empirical method modified symmetrically orthogonalized intermediate neglect of differential overlap (MSINDO) using the cyclic cluster model. The effect of impurities or dopants on surface energies is small but significant. The surface energy increases with increasing surface iron concentration while the opposite effect is reported for increasing copper concentration. The effect on adsorption energies is much more pronounced with water clearly preferring to adsorb on an iron site followed by a zinc site, and copper site least favorable. The theoretical results indicate that a sphalerite (110) surface containing iron is more hydrophilic than the undoped zinc sulfide surface. In agreement with the literature, the surface containing copper (either naturally or by activation) is more hydrophobic than the undoped surface.

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Section: Methodsmentioning

confidence: 99%

The effect of iron and copper impurities on the wettability of sphalerite (110) surface

et al. 2011

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“…Because the Fock matrix is also constructed from the same density matrix, the point‐charge values are consistent with those of the cluster atoms. The relationship between the cyclic cluster model and the traditional solid‐state approach was briefly described by Janetzko and Jug26 in a paper on zinc chalcogenides. A more explicit account is given in a recently published monograph 27…”

Section: Methodsmentioning

confidence: 99%

Unusual Optical Properties of Mn‐doped ZnO: The Search for a New Red Pigment—A Combined Experimental and Theoretical Study

Saal

Binnewies

Schrader

et al. 2009

Chemistry A European J

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A pigment of your imagination: A range of polycrystalline solid solutions of a zinc-rich Zn(x-1)Mn(x)O system (see figure) have been prepared and studied in terms of their colour, diffuse reflectance spectra, Mn valence state and electronic structure. The intense optical absorption arises from Mn(2+) doping and is thought to be due to forbidden or partially forbidden transitions between the valence and the conduction band.We report an investigation of zinc-rich polycrystalline solid solutions of the Zn(1-x)Mn(x)O system concerning the colour, the diffuse reflectance spectra, the valence state of manganese and the electronic structure. Samples were prepared by a chemical-vapour-transport-assisted route and optimized with respect to colour strength. In agreement with previous experimental results, EPR studies showed that manganese is in the divalent charge state. The nature of the very intense optical absorption, which is caused by Mn(2+) doping and determines the colour of the material, is discussed. It is argued that the Mn(2+)-induced optical absorption is due to forbidden or partially forbidden transitions between the valence and the conduction band that involve Mn admixed states. This assignment is also confirmed by quantum chemical calculations using the semiempirical molecular orbital method MSINDO.

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“…17,19,23 Most recently, the CCM was implemented into the semiempirical modified symmetrically orthogonalized intermediate neglect of differential overlap method 24,25 and successfully applied to a variety of systems including metal oxides 26,27 and metal chalcogenides. 28 In fact, these recent works inspired our implementation effort. To the best of our knowledge, only three first-principles implementations of the CCM have been attempted so far.…”

Section: Introductionmentioning

confidence: 99%

Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods

Janetzko

Köster²,

Salahub³

2008

The Journal of Chemical Physics

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The development of the cyclic cluster model (CCM) formalism for Kohn-Sham auxiliary density functional theory (KS-ADFT) methods is presented. The CCM is a direct space approach for the calculation of perfect and defective systems under periodic boundary conditions. Translational symmetry is introduced in the CCM by integral weighting. A consistent weighting scheme for all two-center and three-center interactions appearing in the KS-ADFT method is presented. For the first time, an approach for the numerical integration of the exchange-correlation potential within the cyclic cluster formalism is derived. The presented KS-ADFT CCM implementation was applied to covalent periodic systems. The results of cyclic and molecular cluster model (MCM) calculations for trans-polyacetylene, graphene, and diamond are discussed as examples for systems periodic in one, two, and three dimensions, respectively. All structures were optimized. It is shown that the CCM results represent the results of MCM calculations in the limit of infinite molecular clusters. By analyzing the electronic structure, we demonstrate that the symmetry of the corresponding periodic systems is retained in CCM calculations. The obtained geometric and electronic structures are compared with available data from the literature.

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Miscibility of Zinc Chalcogenides

Cited by 34 publications

References 28 publications

The effect of iron and copper impurities on the wettability of sphalerite (110) surface

The effect of iron and copper impurities on the wettability of sphalerite (110) surface

Unusual Optical Properties of Mn‐doped ZnO: The Search for a New Red Pigment—A Combined Experimental and Theoretical Study

Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods

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