Magnetic ground state of holmium nitride

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Magnetic ground state of holmium nitride

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Magnetic ground state of holmium nitride

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

COMPUTATIONAL MATERIALS SCIENCE

ISSN

0927-0256

e-ISSN

1879-0801

Svazek periodika

230

Číslo periodika v rámci svazku

25 OCT 2023

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

8

Strana od-do

1-8

Kód UT WoS článku

001097986100001

EID výsledku v databázi Scopus

2-s2.0-85173507621