Simulation of physical properties of the chalcogenide glass<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">As</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">S</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>using a density-functional-based tight-binding method

Simdyankin, S. I.; Elliott, S. R.; Hajnal, Z.; Niehaus, Thomas A.; Frauenheim, Thomas

doi:10.1103/physrevb.69.144202

Cited by 35 publications

(34 citation statements)

References 28 publications

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“…The ratio of the Mulliken charges (as defined in, e.g., Ref. [8]) of fourand two-fold coordinated Cu atoms is about two, which suggests, along with the very nearly planar geometry of the four-fold coordinated Cu atom in Fig. 1(c), that such atoms are in (II) and (I) oxidation states [16], respectively.…”

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confidence: 99%

“…Mathematical definitions of both quantities, along with their local (projected) variants, are given, e.g., in Ref. [8]. The IPRs are normalized so that they are equal to unity for a totally delocalized state (equally shared by all atoms) and to N , the number of atoms in the model, for a state localized on only one atom.…”

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“…Here, we use a stoichiometric 200-atom model of amorphous (a-)As 2 S 3 from Ref. [8], reoptimized with a richer basis set, with d orbitals added to the As atoms. This model will be referred to as model 0, in the following.…”

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“…The configurations of the models used for subsequent analysis were prepared by following the melt-and-cool schedule described in Ref. [8]. Models 1, 2, and 3 correspond to energy-minimized snapshots of T = 300K configurations, and model 3a corresponds to an energy-minimized snapshot of a T = 700K configuration, where all four copper atoms were two-fold coordinated.…”

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confidence: 99%

“…[7,8], we have employed a densityfunctional-based tight-binding (DFTB) method [9,10], which has allowed us to create realistic models of arsenic sulfide (As 2 S 3 ). The DFTB method allows one to improve upon the standard tight-binding approximation by including a so-called self-consistent charge (SCC) correction [11], derived from density-functional theory (DFT), to the total energy.…”

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Influence of copper on the electronic properties of amorphous chalcogenides

et al. 2005

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We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold nearlinear and four-fold square-planar configurations, which apparently correspond to Cu(I) and Cu(II) oxidation states. The number of overcoordinated atoms, both arsenic and sulfur, grows with increasing concentration of copper. Overcoordinated sulfur is found in trigonal planar configuration, and overcoordinated (four-fold) arsenic is in tetrahedral configuration. Addition of copper suppresses the localization of lone-pair electrons on chalcogen atoms, and localized states at the top of the valence band are due to Cu 3d orbitals. Evidently, these additional Cu states, which are positioned at the same energies as the states due to There has been a significant amount of experimental research on the role of copper in amorphous chalcogenide alloys. It is generally believed that copper is found in tetrahedral configuration and is bonded exclusively to chalcogen atoms [1,2]. However, as noted in Ref.[1], the interpretation of experimental radial distributions of ternary systems is necessarily ambiguous. More recent experimental results [3] indicate that copper also bonds to arsenic as well as to chalcogen atoms. It was observed [4] that photodarkening (red shift of the optical absorption edge under illumination) disappears in Cu x (As 0.4 Z 0.6 ) 1−x alloys, starting from x = 1% for Z=S and x = 5% for Z=Se. Two possible interpretations of this observation, given in Ref. [5], are either that the photodarkening is masked by some electronic states due to Cu atoms, or the addition of copper interferes with correlations of lone-pair orbitals on a scale greater than that of a nearest-neighbor distance. Alternatively, the Cu-related states at the band edges may be efficient nonradiative centers which provide an alternative channel to that resulting in photostructural bond rearrangement of the chalcogenide network. The observation that photoinduced phenomena, other than photodarkening, remain intact after the addition of copper [6] favors the first interpretation.It is a natural next step in the investigation of these materials to obtain the first detailed description of their electronic and structural properties by means of computer simulation. This is the topic of this paper.Following Refs. [7,8], we have employed a densityfunctional-based tight-binding (DFTB) method [9,10], which has allowed us to create realistic models of arsenic sulfide (As 2 S 3 ). The DFTB method allows one to improve upon the standard tight-binding approximation by including a so-called self-consistent charge (SCC) correction [11], derived from density-functional theory (DFT), to the total energy. The procedure for generating the tabulated data sets for pairwise interatomic interactions is outlined in Ref. [12]. The S-S [12], As-As and As-S [13], and Cu-Cu, Cu-S and Cu-As [14] tables, and information on their creation, are available from the authors. The followin...

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Influence of copper on the electronic properties of amorphous chalcogenides

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Automatized Parameterization of the Density‐functional Tight‐binding Method. II. Two‐center Integrals

Witek

Chou

Mazur

et al. 2015

J Chinese Chemical Soc

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We present an efficient numerical integration scheme (TWOCENT) to be used in the context of automatized parameterization of the density‐functional tight‐binding (DFTB) method. The accuracy of the integration process is assessed and its range of applicability is discussed. The functionality of the developed code is tested by reproducing the electronic portion of the existing mio parameter sets and by reproducing a series of reference DFT band structures of elemental solids.

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Light Induced Effects in Amorphous and Glassy Solids

Simdyankin

Elliott

Topics in Applied Physics

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Simulation of physical properties of the chalcogenide glassAs2S3using a density-functional-based tight-binding method

Cited by 35 publications

References 28 publications

Influence of copper on the electronic properties of amorphous chalcogenides

Influence of copper on the electronic properties of amorphous chalcogenides

Automatized Parameterization of the Density‐functional Tight‐binding Method. II. Two‐center Integrals

Light Induced Effects in Amorphous and Glassy Solids

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