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dc.contributor.authorLi, Yang
dc.contributor.authorZheng, Ya-Shan
dc.contributor.authorZhu, Yi-An
dc.contributor.authorSui, Zhi-Jun
dc.contributor.authorZhou, Xing-Gui
dc.contributor.authorChen, De
dc.contributor.authorYuan, Wei-Kang
dc.date.accessioned2020-02-05T11:58:21Z
dc.date.available2020-02-05T11:58:21Z
dc.date.created2019-07-17T14:23:19Z
dc.date.issued2019
dc.identifier.citationJournal of Physics: Condensed Matter. 2019, 31 (14), 1-17.nb_NO
dc.identifier.issn0953-8984
dc.identifier.urihttp://hdl.handle.net/11250/2639803
dc.description.abstractThe recently developed BEEF-vdW exchange-correlation method provides a reasonably reliable description of both long-range van der Waals interactions and short-range covalent bonding between molecules and surfaces. However, this method still suffers from the excessive electron delocalization that is connected with the self-interaction error and, consequently, the calculated chemical and physical properties such as formation energy and band gap deviate markedly from the experimental values, especially when strongly correlated systems are under investigation. In this contribution, BEEF-vdW+U calculations have been performed to study the thermodynamic, structural, electronic, and magnetic properties of La-based perovskites. An effective interaction parameter and an energy adjustment are determined simultaneously by a mixing GGA and GGA+U method, where the enthalpy or Gibbs free energy of formation of oxides containing a transition metal in different oxidation states are fitted to available experimental data. The is found to have its origin in the fact that the GGA+U method gives rise to the offsets in the total energy that include not only the desired physical correction but also an arbitrary contribution. Calculated results indicate that the BEEF-vdW method provides a more accurate description of the bonding in the O2 molecule than the PBE method and has generally smaller values for the 3d-block transition metals, thereby giving rise to band gaps and magnetic moments that are in better agreement with the experimentally measured values.nb_NO
dc.language.isoengnb_NO
dc.publisherIOP Publishingnb_NO
dc.titleBEEF-vdW+U method applied to perovskites: thermodynamic, structural, electronic, and magnetic propertiesnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber1-17nb_NO
dc.source.volume31nb_NO
dc.source.journalJournal of Physics: Condensed Matternb_NO
dc.source.issue14nb_NO
dc.identifier.doi10.1088/1361-648X/aafe3e
dc.identifier.cristin1711796
dc.relation.projectNotur/NorStore: NN4685Knb_NO
dc.description.localcodeLocked until 13.2.2020 due to copyright restrictions. This is an author-created, un-copyedited version of an article accepted for publication/published in [insert name of journal]. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at http://dx.doi.org/10.1088/1361-648X/aafe3enb_NO
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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