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DC Field | Value | Language |
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dc.contributor.author | van Gog, H | - |
dc.contributor.author | Li, W-F | - |
dc.contributor.author | Fang, CM | - |
dc.contributor.author | Koster, RS | - |
dc.contributor.author | Dijkstra, M | - |
dc.contributor.author | van Huis, MA | - |
dc.date.accessioned | 2019-05-08T14:40:45Z | - |
dc.date.available | 2019-05-08T14:40:45Z | - |
dc.date.issued | 2019-04-23 | - |
dc.identifier | 18 | - |
dc.identifier.citation | van Gog, H. et al. (2019) 'Thermal stability and electronic and magnetic properties of atomically thin 2D transition metal oxides', npj 2D Materials and Applications, 3, 181, pp. 1 - 12. doi: 10.1038/s41699-019-0100-z. | en_US |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/18016 | - |
dc.description.abstract | Copyright © The Author(s) 2019. Two-dimensional (2D) transition metal oxides (TMOs) are an emerging class of nanomaterials. Using density functional theory and ab initio molecular dynamics (AIMD) simulations, we carried out a systematic study of atomically thin metal oxide phases with compositions MO, M2O3, and MO2, for transition metal elements Sc, Ti, V, Cr, and Mn. We identified nine thermally stable structures that may be realized as free-standing nanosheets: hexagonal h-Sc2O3, h-V2O3, and h-Mn2O3; hexagonal t-VO, t-CrO, and t-MnO; and square sq-TiO, sq-VO, and sq-MnO. The t-MO phases are novel hexagonal structures which emerged naturally from phase transformations observed during AIMD simulations. The 2D TMOs were found to exhibit a wide range of remarkable electronic and magnetic properties, indicating that they are bright candidates for electronic and spintronic applications. Most exceptional in this regard is h-V2O3, that is the only phase that has been experimentally realized so far, and was found to be a ferromagnetic half-metal with Dirac-cone-like bands. | en_US |
dc.description.sponsorship | This project is financially supported by the Dutch science foundation NWO via a VIDI grant (grant no. 723.012.006) and by the European Research Council through an ERC Consolidator Grant (grant no. 683076). This work was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative and NWO Rekentijd (grant no. 16905). | en_US |
dc.format.extent | 1 - 12 | - |
dc.format.medium | Electronic | - |
dc.language.iso | en | en_US |
dc.publisher | Springer Nature (Nature Partner Journals, published in partnership with FCT NOVA with the support of E-MRS) | en_US |
dc.rights | Copyright © The Author(s) 2019. Rights and permissions: Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit https://creativecommons.org/licenses/by/4.0/. | - |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | atomistic models | - |
dc.subject | electronic structure | - |
dc.subject | magnetic properties and materials | - |
dc.subject | two-dimensional materials | - |
dc.title | Thermal stability and electronic and magnetic properties of atomically thin 2D transition metal oxides | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1038/s41699-019-0100-z | - |
dc.relation.isPartOf | npj 2D Materials and Applications | - |
pubs.publication-status | Published | - |
pubs.volume | 3 | - |
dc.rights.holder | The Author(s) | - |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
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