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Title:Surface phase diagrams of pristine and hydroxylated barium hexaferrite surfaces from first-principles atomistic thermodynamics
Authors:ID Poberžnik, Matic, Institut "Jožef Stefan" (Author)
ID Herrero-Saboya, Gabriela (Author)
ID Makovec, Darko, Institut "Jožef Stefan" (Author)
ID Lisjak, Darja, Institut "Jožef Stefan" (Author)
ID Martin-Samos, Layla (Author)
Files:URL URL - Source URL, visit https://www.sciencedirect.com/science/article/pii/S0169433223015696?via%3Dihub
 
.pdf PDF - Presentation file, download (3,45 MB)
MD5: A40AC9EFD590488C72D070DA51F133BB
Description: Raziskovalni podatki so na voljo na strani: https://zenodo.org/records/14718425.
 
Language:English
Typology:1.01 - Original Scientific Article
Organization:Logo IJS - Jožef Stefan Institute
Abstract:Barium hexaferrite (BHF) is a ferrimagnet, whose hexagonal unit cell presents five iron crystallographic sites along the  -axis. At the nanoscale, BHF nanoparticles grow in the form of platelets, characterized by a low thickness along its principal magnetization axis ( -axis), displaying uniaxial magnetic anisotropy with the easy axis pointing perpendicular to the platelet. This unique property of BHF nanoplatelets has lead to a variety of novel applications, which often require surface functionalization. However, it has been observed that the nanoplatelets display two different surface morphologies depending on the stage/conditions of preparation. To ground these experimental observations, we employ the ab initio thermodynamics framework to perform a systematic investigation of the thermodynamic stability of BHF bulk terminations under a wide range of chemical conditions. We calculate the surface phase diagrams of pristine and hydroxylated bulk terminations along the  -axis. For pristine terminations, two different iron terminated surfaces are preferred: the barium containing 2b termination (Ba-rich conditions) and the 4f iron terminated surface (Ba-poor conditions). In the presence of water, the hydroxylated oxygen-terminated surfaces (12k-O) are identified as the most stable ones at Ba-poor conditions and low pH values, whereas the hydroxylated 2b surface is preferred at high pH and Ba-rich conditions.
Publication status:Published
Publication version:Preprint, working version of publication, not peer-reviewed
Publication date:27.06.2023
Publisher:Elsevier
Year of publishing:2023
Number of pages:str. 1-12
Numbering:Vol. 637, [article no.] 157890
Source:Nizozemska
PID:20.500.12556/DiRROS-21963 New window
UDC:542.913
ISSN on article:1873-5584
DOI:doi.org/10.1016/j.apsusc.2023.157890 New window
COBISS.SI-ID:157316867 New window
Copyright:© 2023 Elsevier B.V.
Note:Nasl. z nasl. zaslona; Opis vira z dne 30. 6. 2023;
Publication date in DiRROS:15.04.2025
Views:120
Downloads:36
Metadata:XML DC-XML DC-RDF
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POBERŽNIK, Matic, HERRERO-SABOYA, Gabriela, MAKOVEC, Darko, LISJAK, Darja and MARTIN-SAMOS, Layla, 2023, Surface phase diagrams of pristine and hydroxylated barium hexaferrite surfaces from first-principles atomistic thermodynamics. Applied surface science [online]. 2023. Vol. 637, no. 157890, p. 1–12. [Accessed 20 April 2025]. DOI doi.org/10.1016/j.apsusc.2023.157890. Retrieved from: https://dirros.openscience.si/IzpisGradiva.php?lang=eng&id=21963
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Record is a part of a journal

Title:Applied surface science
Publisher:North-Holland
ISSN:1873-5584
COBISS.SI-ID:22979333 New window

Document is financed by a project

Funder:EC - European Commission
Funding programme:H2020
Project number:899285
Name:A MAGNETO-ELECTRIC LIQUID – BETTER SENSING
Acronym:MAGNELIQ
Funder:ARIS - Slovenian Research and Innovation Agency
Project number:P2-0089
Name:Sodobni magnetni in večnamenski materiali

Secondary language

Language:Slovenian
Keywords:termodinamika, nanomateriali, atomi, barijev heksaferit, hidrotermalna sinteza, sinteza


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