2012
DOI: 10.1002/jcc.22945
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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)

Abstract: We have developed a complete set of self-consistent charge density-functional tight-binding parameters for ZnX (X = Zn, O, S, Se, Te, Cd, H, C, and N). The transferability of the derived parameters has been tested against Pseudo Potential-Perdew, Burke and Ernzerhof (PP-PBE) calculations and experimental values (whenever available) for corresponding bulk systems (e.g., hexagonal close packing, zinc-blende, and wurtzite(wz)), various kinds of nanostructures (such as nanowires, surfaces, and nanoclusters), and … Show more

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Cited by 35 publications
(36 citation statements)
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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%
“…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%
“…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%
“…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%