uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
High-Pressure Phase Transition of ZnO Nanorods Using Density Functional Theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Integrated Ferroelectrics, ISSN 1058-4587, E-ISSN 1607-8489, Vol. 156, no 1, 122-128 p.Article in journal (Refereed) Published
Abstract [en]

We constructed ZnO nanorods combining energy of surface and core atoms within B4 and B1 phases. Their morphologies were directly built up based on previous experiments and transformation path. ZnO nanorods were varied in diameter and length. By using density functional theory with GGA exchange-correlation functional, the surfaces were cleaved from the optimized crystal structures at various different pressures in both B4 and B1 phases. A slab model with a fixed top atomic layer was employed to achieve the surfaces under high pressure. The finding shows transition pressure increases with decreasing diameter and as well as increasing length of nanorods, which is in good agreement with previous experiments.

Place, publisher, year, edition, pages
2014. Vol. 156, no 1, 122-128 p.
Keyword [en]
Zinc oxide, density functional theory, high pressure, phase transition
National Category
Physical Sciences Condensed Matter Physics
URN: urn:nbn:se:uu:diva-229326DOI: 10.1080/10584587.2014.906866ISI: 000337951900017OAI: oai:DiVA.org:uu-229326DiVA: diva2:736291
Available from: 2014-08-06 Created: 2014-08-05 Last updated: 2014-08-06Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Ahuja, Rajeev
By organisation
Materials Theory
In the same journal
Integrated Ferroelectrics
Physical SciencesCondensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 207 hits
ReferencesLink to record
Permanent link

Direct link