| Naslov: | Surface phase diagrams of pristine and hydroxylated barium hexaferrite surfaces from first-principles atomistic thermodynamics |
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| Avtorji: | ID Poberžnik, Matic, Institut "Jožef Stefan" (Avtor)
ID Herrero-Saboya, Gabriela (Avtor)
ID Makovec, Darko, Institut "Jožef Stefan" (Avtor)
ID Lisjak, Darja, Institut "Jožef Stefan" (Avtor)
ID Martin-Samos, Layla (Avtor) |
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| Datoteke: |  URL - Izvorni URL, za dostop obiščite https://www.sciencedirect.com/science/article/pii/S0169433223015696?via%3Dihub
 PDF - Predstavitvena datoteka, prenos (3,45 MB)
MD5: A40AC9EFD590488C72D070DA51F133BB
Opis: Raziskovalni podatki so na voljo na strani: https://zenodo.org/records/14718425.
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| Jezik: | Angleški jezik |
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| Tipologija: | 1.01 - Izvirni znanstveni članek |
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| Organizacija: |  IJS - Institut Jožef Stefan
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| Povzetek: | 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. |
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| Status publikacije: | Objavljeno |
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| Verzija publikacije: | Preprint, delovna različica publikacije (nerecenzirana) |
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| Datum objave: | 27.06.2023 |
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| Založnik: | Elsevier |
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| Leto izida: | 2023 |
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| Št. strani: | str. 1-12 |
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| Številčenje: | Vol. 637, [article no.] 157890 |
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| Izvor: | Nizozemska |
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| PID: | 20.500.12556/DiRROS-21963  |
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| UDK: | 542.913 |
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| ISSN pri članku: | 1873-5584 |
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| DOI: | doi.org/10.1016/j.apsusc.2023.157890 |
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| COBISS.SI-ID: | 157316867 |
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| Avtorske pravice: | © 2023 Elsevier B.V. |
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| Opomba: | Nasl. z nasl. zaslona;
Opis vira z dne 30. 6. 2023;
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| Datum objave v DiRROS: | 15.04.2025 |
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| Število ogledov: | 599 |
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| Število prenosov: | 286 |
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| Metapodatki: |    |
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