Large magnetic anisotropy in an OsIr dimer anchored in defective graphene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15640%2F21%3A73607565" target="_blank" >RIV/61989592:15640/21:73607565 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/21:73607565

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/1361-6528/abe966/pdf" target="_blank" >https://iopscience.iop.org/article/10.1088/1361-6528/abe966/pdf</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1361-6528/abe966" target="_blank" >10.1088/1361-6528/abe966</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Large magnetic anisotropy in an OsIr dimer anchored in defective graphene

Popis výsledku v původním jazyce

Single-atom magnets represent the ultimate limit of magnetic data storage. The identification of substrates that anchor atom-sized magnets firmly and, thus, prevent their diffusion and large magnetic anisotropy has been at the centre of intense research efforts for a long time. Using density functional theory we show the binding of transition metal (TM) atoms in defect sites in the graphene lattice: single vacancy and double vacancy, both pristine and decorated by pyridinic nitrogen atoms, are energetically more favourable than away from the centre of defects, which could be used for engineering the position of TMs with atomic precision. Relativistic calculations revealed magnetic anisotropy energy (MAE) of similar to 10 meV for Ir@NSV with an easy axis parallel to the graphene plane. MAE can be remarkably boosted to 50 meV for OsIr@NSV with the easy axis perpendicular to the graphene plane, which paves the way to the storage density of similar to 490 Tb/inch(2) with the blocking temperature of 14 K assuming the relaxation time of 10 years. Magnetic anisotropy is discussed based on the relativistic electronic structures. The influence of an orbital-dependent on-site Coulomb repulsion U and a non-local correlation functional optB86b-vdW on MAE is also discussed.

Název v anglickém jazyce

Large magnetic anisotropy in an OsIr dimer anchored in defective graphene

Popis výsledku anglicky

Single-atom magnets represent the ultimate limit of magnetic data storage. The identification of substrates that anchor atom-sized magnets firmly and, thus, prevent their diffusion and large magnetic anisotropy has been at the centre of intense research efforts for a long time. Using density functional theory we show the binding of transition metal (TM) atoms in defect sites in the graphene lattice: single vacancy and double vacancy, both pristine and decorated by pyridinic nitrogen atoms, are energetically more favourable than away from the centre of defects, which could be used for engineering the position of TMs with atomic precision. Relativistic calculations revealed magnetic anisotropy energy (MAE) of similar to 10 meV for Ir@NSV with an easy axis parallel to the graphene plane. MAE can be remarkably boosted to 50 meV for OsIr@NSV with the easy axis perpendicular to the graphene plane, which paves the way to the storage density of similar to 490 Tb/inch(2) with the blocking temperature of 14 K assuming the relaxation time of 10 years. Magnetic anisotropy is discussed based on the relativistic electronic structures. The influence of an orbital-dependent on-site Coulomb repulsion U and a non-local correlation functional optB86b-vdW on MAE is also discussed.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

21001 - Nano-materials (production and properties)

Projekt

<a href="/cs/project/EF16_019%2F0000754" target="_blank" >EF16_019/0000754: Nanotechnologie pro budoucnost</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

NANOTECHNOLOGY

ISSN

0957-4484

e-ISSN

—

Svazek periodika

32

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

14

Strana od-do

"230001-1"-"230001-14"

Kód UT WoS článku

000630707800001

EID výsledku v databázi Scopus

2-s2.0-85103581654