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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

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Author(s):
Marana, Naiara Leticia ; Casassa, Silvia Maria ; Sambrano, Julio Ricardo
Total Authors: 3
Document type: Journal article
Source: Chemical Physics; v. 485, p. 98-107, MAR 1 2017.
Web of Science Citations: 7
Abstract

The influence of pressure on elastic, piezoelectric (total and clamped-ion contribution), dielectric constants, Infrared and Raman spectra, and topological properties of ZnO wurtzite structure was carried out via periodic DFT/B3LYP methodology. The computational simulation indicated that, as the pressure increases, the structufe becomes more rigid and an enhancement of the direct piezoelectric response along the z-direction was observed. Bader topological analysis and Hirshfeld-I charges showed a slight increase in the ionic character of Zn-O bond. Besides that, changes in the piezoelectric response are mainly due to the approach between Zn and O than to charge transfer phenomena among the two atoms. Pressure induces a sensitive displacement in the Infrared and Raman frequencies and a decrease of the E-2 mode. Nevertheless, the increase of pressure does not lead to a change in the semiconductor character, which proves that the ZnO support high pressures and can be applied in different devices. (C) 2017 Elsevier B.V. All rights reserved. (AU)

FAPESP's process: 13/19713-7 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes
Grantee:Naiara Letícia Marana
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 16/07954-8 - Computational study of zinc oxide pure and doped with transition metals: bulk, surfaces, interfaces and nanotubes
Grantee:Naiara Letícia Marana
Support type: Scholarships abroad - Research Internship - Doctorate
FAPESP's process: 16/07476-9 - Porous nanotubes of carbon and inorganic semiconductors: a computational study
Grantee:Julio Ricardo Sambrano
Support type: Regular Research Grants