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H. Haeuseler

Bio: H. Haeuseler is an academic researcher from Folkwang University of the Arts. The author has contributed to research in topics: Potential energy. The author has an hindex of 4, co-authored 4 publications receiving 163 citations.

Papers
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Journal ArticleDOI
TL;DR: In this article, the vibrational frequencies of chalcopyrite type compounds are derived from the zone center or zone boundary vibrations of the sphalerite lattice assuming similar bonding and normal co-ordinates in all compounds investigated.
Abstract: To obtain a sound basis for calculations of the lattice dynamics of chalcopyrite type compounds the literature data for the vibrational frequencies of 14 chalcogenides and 8 pnictides crystallizing in this structure are critically analysed. This is done by introducing frequency ratios of those frequencies which can be derived from zone centre or zone boundary vibrations of the sphalerite lattice presuming similar bonding and normal co-ordinates in all compounds investigated. Based on the reliable spectra vibrational frequencies have been calculated for those compounds which have not yet been investigated or for which the results given in the literature are uncertain.

102 citations

Journal ArticleDOI
TL;DR: In this paper, the lattice dynamics of 12 chalcopyrite type compounds were investigated based on four different short range force constant models and a set of different solutions can be obtained which can be distinguished by their force constant patterns.
Abstract: The lattice dynamics of 12 chalcopyrite type compounds CuAlS 2 , CuGaS 2 ,CuInS 2 , AgGaS 2 , AgGaSe 2 , AgInSe 2 , ZnSiP 2 , ZnGeP 2 , CdSiP 2 , CdGeP 2 , CdSnP 2 , and CdGeAs 2 have been investigated based on 4 different short range force constant models. In all models a set of different solutions can be obtained which can be distinguished by their force constant patterns. For a comparison of the calculated force constants it is therefore necessary to use the data of the comparable minima. From the set of solutions one is selected by physical reasoning and complete results for a model with 8 force constants are given for this minimum for all 12 compounds. The calculated force constants, normal co-ordinates and potential energy distributions are compiled and discussed.

33 citations

Journal ArticleDOI
TL;DR: In this paper, the lattice dynamics of 12 chalcopyrite type compounds were investigated based on a rigid ion model and the calculated force constants, normal co-ordinates and potential energy distributions were compiled and discussed.
Abstract: The lattice dynamics of 12 chalcopyrite type compounds CuAlS 2 , CuGaS 2 , CuInS 2 , AgGaS 2 , AgGaSe 2 , AgInSe 2 , ZnSiP 2 , ZnGeP 2 , CdSiP 2 , CdGeP 2 , CdSnP 2 , and CdGeAs 2 have been investigated based on a rigid ion model. As the anisotropy of the dynamic charges is not very pronounced the calculations were done assuming isotropic charges. The calculated force constants, normal co-ordinates and potential energy distributions are compiled and discussed.

28 citations

Journal ArticleDOI
TL;DR: In this paper, the lattice dynamics of 12 chalcopyrite type compounds were investigated based on a 5-parameter model involving two short range stretching force constants, an interaction constant, and the effective dynamic charges of the cations.
Abstract: The lattice dynamics of 12 chalcopyrite type compounds CuAlS 2, CuGaS 2, CuInS 2, AgGaS 2, AgGaSe 2, AgInSe 2, ZnSiP 2, ZnGeP 2, CdSiP 2, CdGeP 2, CdSnP 2, and CdGeAs 2, have been investigated based on a 5-parameter model involving two short range stretching force constants, an interaction constant, and the effective dynamic charges of the cations. The calculated force constants, normal co-ordinates and potential energy distributions are compiled and discussed.

14 citations


Cited by
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Journal ArticleDOI
TL;DR: In this paper, the phonon properties of several semiconductors with chalcopyrite structure were theoretically investigated, by ab initio techniques, and the temperature dependence of the energy gap was analyzed by fitting two Bose-Einstein oscillators with weights of opposite sign leading to an increase at low temperatures and a decrease at higher temperatures.
Abstract: We have theoretically investigated, by ab initio techniques, the phonon properties of several semiconductors with chalcopyrite structure. Comparison with experiments has led us to distinguish between materials with $d$ electrons in the valence band (e.g., CuGaS${}_{2}$, AgGaS${}_{2}$) and those without $d$ electrons (e.g., ZnSnAs${}_{2}$). The former exhibit a rather peculiar nonmonotonic temperature dependence of the energy gap which, so far, has resisted cogent theoretical description. We analyze this nonmonotonic temperature dependence by fitting two Bose-Einstein oscillators with weights of opposite sign leading to an increase at low temperatures and a decrease at higher temperatures and find that the energy of the former correlates well with characteristic peaks in the phonon density of states associated with low-energy vibrations of the $d$-electron elements. We hope that this work will encourage theoretical investigations of the electron-phonon interaction in this direction, especially of the current ab initio type.

95 citations

Journal ArticleDOI
TL;DR: Raman spectroscopic investigations have been carried out on the oxidation, utilising ferric ion or potential control, of chalcopyrite in chloride and sulfate media as mentioned in this paper.

86 citations

Journal ArticleDOI
TL;DR: In this paper, the reduced partition function ratios for chalcopyrite, cuprite, tenorite, and aqueous Cu+2 complexes were calculated using periodic and molecular hybrid density functional theory to predict the equilibrium isotopic fractionation of Cu resulting from oxidation of Cu+ to Cu+, by complexation of dissolved Cu.

72 citations

Journal Article
TL;DR: In this article, the phonon properties of several semiconductors with chalcopyrite structure were theoretically investigated, by ab initio techniques, by fitting two Bose-Einstein oscillators with weights of opposite sign leading to an increase at low temperatures and a decrease at higher temperatures.
Abstract: We have theoretically investigated, by ab initio techniques, the phonon properties of several semiconductors with chalcopyrite structure. Comparison with experiments has led us to distinguish between materials with d electrons in the valence band (e.g., CuGaS2, AgGaS2) and those without d electrons (e.g., ZnSnAs2). The former exhibit a rather peculiar nonmonotonic temperature dependence of the energy gap which, so far, has resisted cogent theoretical description. We analyze this nonmonotonic temperature dependence by fitting two Bose-Einstein oscillators with weights of opposite sign leading to an increase at low temperatures and a decrease at higher temperatures and find that the energy of the former correlates well with characteristic peaks in the phonon density of states associated with low-energy vibrations of the d-electron elements. We hope that this work will encourage theoretical investigations of the electron-phonon interaction in this direction, especially of the current ab initio type.

69 citations

Journal ArticleDOI
TL;DR: In this article, the surface chemical information of massive chalcopyrite electrode during electrochemical oxidation was studied by SXPS, NEXAFS and Raman spectroscopy.

59 citations