Magnetic ground state of holmium nitride

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F23%3A43969327" target="_blank" >RIV/49777513:23520/23:43969327 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.commatsci.2023.112537" target="_blank" >https://doi.org/10.1016/j.commatsci.2023.112537</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2023.112537" target="_blank" >10.1016/j.commatsci.2023.112537</a>

Result language
angličtina
Original language name
Magnetic ground state of holmium nitride
Original language description
Rare-earth mononitrides such as HoN exhibit a wide range of useful properties leading to potential applications as magnetic semiconductors, spintronic half-metals, or magnetocaloric refrigerants in hydrogen liquefaction systems. First-principle calculations of electronic structures and related properties of such materials should correctly reproduce their magnetic moment. First, we identify the unusually high number of unoccupied electronic states which guarantees that the energy minimum identified is the global one. Second, we develop a method that allows experimentally relevant magnetization to constitute an energy minimum, emphasizing the favourable distribution of the spins in an exceptionally large simulation cell. Third, we examine the dependence of selected HoN characteristics on cell size and magnetization. The results provide a theoretical insight into the spin structure of rare-earth nitrides and allow one to use the correct methodology of similar calculations of properties of strongly correlated materials.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20506 - Coating and films

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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