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

Hellström, Matti; Jorner, Kjell; Bryngelsson, Maria; Huber, S.; Kullgren, Jolla; Frauenheim, Thomas; Broqvist, Peter

doi:10.1021/jp404095x

Cited by 50 publications

(68 citation statements)

References 65 publications

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“…[35][36][37][38][39][40][41] The wurtzite type together with the sphalerite type (see Fig. [35][36][37][38][39][40][41] The wurtzite type together with the sphalerite type (see Fig.…”

Section: Energetic Ranking and Structural Features Of The New Polytypesmentioning

confidence: 99%

Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties

et al. 2015

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Zinc oxide is one of the most investigated compounds in materials science, both experimentally and theoretically, while in nature it appears only rarely, as the mineral zincite. Yet there are still many open questions: Is it still possible to observe or synthesize new modifications of zinc oxide? And can we improve the properties of a material that has already been investigated in thousands of studies? What is the connection between zincite, zinc sulfide and zinc oxide, and can we finally explain the controversial mineral matraite? In short, Yes: the answer to these questions is polytypism. We identify a multitude of possible stable polytypes for zinc oxide, and we show that by varying the stacking order, we can finetune the electronic properties such as the direct primary and secondary band gaps in zinc oxide without adding dopant atoms. Fig. 1 Visualization of the experimentally observed (a and b) and calculated (c-i) modifications of zinc oxide: (a) wurtzite (2H) type; (b) sphalerite (3C) type; (c) 4H polytype; (d) 5H polytype; (e) 6H polytype; (f) 8H polytype; (g) 9R polytype; (h) 12R polytype; (i) 15R polytype.This journal is

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“…[35][36][37][38][39][40][41] The wurtzite type together with the sphalerite type (see Fig. [35][36][37][38][39][40][41] The wurtzite type together with the sphalerite type (see Fig.…”

Section: Energetic Ranking and Structural Features Of The New Polytypesmentioning

confidence: 99%

Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties

et al. 2015

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“…A great deal of research and insight is required to determine which degrees of freedom are safe to sacrifice when approximations need to be made. Some recent publications here are our SCC-DFTB work on H 2 O/ZnO (10-10) [1] and CeO 2 [2], and our ReaxFF work on CeO 2 [3].…”

Section: Results -Methods and Model Developmentmentioning

confidence: 99%

“…We have also studied the ZnO and water-ZnO systems in the approximate (tightbinding) DFT approach in the SCC-DFTB formulation and developed a parameter set for these systems, again based on QM calculations in a consistent setup. [1] Such an endeavor can be illustrated by the light-green arrows in the right-hand part of Figure 1a. This work was developed as a collaboration with the group of Th.…”

Section: Water On Surfacesmentioning

confidence: 99%

Multi-Scale Modelling of Water and Hydroxide in Solids and Solutions

Hermansson¹

2017

Contributions

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This report discusses some of the most pressing challenges that need to be overcome for computational condensed-matter chemistry to become fully accepted, at par with experiments. The prospects are rather bright. By means of a few examples, all connected to the bound water molecule and hydroxide ion, and their mysteries, the unique capabilities of theoretical calculations will be demonstrated. They provide new insights and details, and can even surpass experiments in accuracy.

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

Cited by 50 publications

References 65 publications

Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties

Theoretical investigations of novel zinc oxide polytypes and in-depth study of their electronic properties

Multi-Scale Modelling of Water and Hydroxide in Solids and Solutions

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

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