A complete set of self‐consistent charge density‐functional tight‐binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

Saha, Supriya; Pal, Sougata; Sarkar, Pranab; Rosa, A. L.; Frauenheim, Thomas

doi:10.1002/jcc.22945

Cited by 35 publications

(36 citation statements)

References 93 publications

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“…There is also another mio -based Zn–O SCC-DFTB parameter set which was optimized for four-coordinated zincblende. 38 This parameter set is not publically available.…”

Section: Introductionmentioning

confidence: 99%

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

et al. 2013

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We have developed an efficient scheme for the generation of accurate repulsive potentials for self-consistent charge density-functional-based tight-binding calculations, which involves energy-volume scans of bulk polymorphs with different coordination numbers. The scheme was used to generate an optimized parameter set for various ZnO polymorphs. The new potential was subsequently tested for ZnO bulk, surface, and nanowire systems as well as for water adsorption on the low-index wurtzite (101̅0) and (112̅0) surfaces. By comparison to results obtained at the density functional level of theory, we show that the newly generated repulsive potential is highly transferable and capable of capturing most of the relevant chemistry of ZnO and the ZnO/water interface.

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“…There is also another mio -based Zn–O SCC-DFTB parameter set which was optimized for four-coordinated zincblende. 38 This parameter set is not publically available.…”

Section: Introductionmentioning

confidence: 99%

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

et al. 2013

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“…The performance of DC‐DFTB method has been extensively studied using water as a representative of molecular systems in the previous and present studies. Meanwhile, solid systems are another important class, in which DFTB is frequently applied . Although a comprehensive investigation on the applicability of DC‐DFTB to bulk solids is out of scope in this study, we evaluated structural and energetic properties of the following typical crystal structures: diamond form of carbon, face‐centered cubic (FCC) form of copper, and rock salt form of sodium chloride.…”

Section: Numerical Assessmentsmentioning

confidence: 99%

Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide‐and‐conquer density‐functional tight‐binding calculations

Nishimura

Nakai

2017

J Comput Chem

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A low-computational-cost algorithm and its parallel implementation for periodic divide-and-conquer density-functional tight-binding (DC-DFTB) calculations are presented. The developed algorithm enables rapid computation of the interaction between atomic partial charges, which is the bottleneck for applications to large systems, by means of multipole- and interpolation-based approaches for long- and short-range contributions. The numerical errors of energy and forces with respect to the conventional Ewald-based technique can be under the control of the multipole expansion order, level of unit cell replication, and interpolation grid size. The parallel performance of four different evaluation schemes combining previous approaches and the proposed one are assessed using test calculations of a cubic water box on the K computer. The largest benchmark system consisted of 3,295,500 atoms. DC-DFTB energy and forces for this system were obtained in only a few minutes when the proposed algorithm was activated and parallelized over 16,000 nodes in the K computer. The high performance using a single node workstation was also confirmed. In addition to liquid water systems, the feasibility of the present method was examined by testing solid systems such as diamond form of carbon, face-centered cubic form of copper, and rock salt form of sodium chloride. © 2017 Wiley Periodicals, Inc.

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“…It is noteworthy to point out that different basis sets (double zeta and effective core potential model) have been tested in order to find the optimal basis set for describing electronic properties and energetic stability in ZnO nanowires. 21,28,33,35 However, it is important to note that in order to understand the effect of Au atoms in ZnO NWs, what matters is the change caused by the intruder. We applied an orbital cutoff of 3.4 Ha.…”

Section: Computational Detailsmentioning

confidence: 99%

Gold as an intruder in ZnO nanowires

Méndez-Reyes

Monroy

Bizarro

et al. 2015

Phys. Chem. Chem. Phys.

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Several techniques for obtaining ZnO nanowires (ZnO NWs) have been reported in the literature. In particular, vapour-liquid-solid (VLS) with Au as a catalyst is widely used. During this process, Au impurities in the ZnO NWs can be incorporated accidentally, and for this reason we named these impurities as intruders. It is thought that these intruders may produce interesting alterations in the electronic characteristics of nanowires. In the experiment, it is not easy to detect either Au atoms in these nanowires, or the modification that intruders produce in different electrical, optical and other properties. For this reason, in this density functional theory investigation, the effect of Au intruders on ZnO NWs is analysed. Au extended (thread) and point defects (atoms replacing Zn or O, or Au interstitials) are used to simulate the presence of gold atoms. Optimised geometries, band-gaps and density of states indicate that the presence of small amounts of Au drastically modifies the electronic states of ZnO NWs. The results reported here clearly indicate that small amounts of Au have a strong impact on the electronic properties of ZnO NWs, introducing states in the band edges that may promote transitions in the visible spectral region. The presence of Au as an intruder in ZnO NWs enhances the potential use of this system for photonic and photovoltaic applications.

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A complete set of self‐consistent charge density‐functional tight‐binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)

Cited by 35 publications

References 93 publications

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System

Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide‐and‐conquer density‐functional tight‐binding calculations

Gold as an intruder in ZnO nanowires

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