Multifunctional antiperovskites driven by strong magnetostructural coupling

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F21%3A00354878" target="_blank" >RIV/68407700:21230/21:00354878 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1038/s41524-021-00566-w" target="_blank" >https://doi.org/10.1038/s41524-021-00566-w</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/s41524-021-00566-w" target="_blank" >10.1038/s41524-021-00566-w</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Multifunctional antiperovskites driven by strong magnetostructural coupling

Popis výsledku v původním jazyce

Based on density functional theory calculations, we elucidated the origin of multifunctional properties for cubic antiperovskites with noncollinear magnetic ground states, which can be attributed to strong isotropic and anisotropic magnetostructural coupling. Of 54 stable magnetic antiperovskites M(3)XZ (M = Cr, Mn, Fe, Co, and Ni; X = selected elements from Li to Bi except for noble gases and 4f rare-earth metals; and Z = C and N), 14 are found to exhibit the Gamma(4g)/Gamma(5g) (i.e., characterized by irreducible representations) antiferromagnetic magnetic configurations driven by frustrated exchange coupling and strong magnetocrystalline anisotropy. Using the magnetic deformation as an effective proxy, the isotropic magnetostructural coupling is characterized, and it is observed that the paramagnetic state is critical to understand the experimentally observed negative thermal expansion and to predict the magnetocaloric performance. Moreover, the piezomagnetic and piezospintronic effects induced by biaxial strain are investigated. It is revealed that there is not a strong correlation between the induced magnetization and anomalous Hall conductivities by the imposed strain. Interestingly, the anomalous Hall/Nernst conductivities can be significantly tailored by the applied strain due to the fine-tuning of the Weyl points energies, leading to promising spintronic applications.

Název v anglickém jazyce

Multifunctional antiperovskites driven by strong magnetostructural coupling

Popis výsledku anglicky

Based on density functional theory calculations, we elucidated the origin of multifunctional properties for cubic antiperovskites with noncollinear magnetic ground states, which can be attributed to strong isotropic and anisotropic magnetostructural coupling. Of 54 stable magnetic antiperovskites M(3)XZ (M = Cr, Mn, Fe, Co, and Ni; X = selected elements from Li to Bi except for noble gases and 4f rare-earth metals; and Z = C and N), 14 are found to exhibit the Gamma(4g)/Gamma(5g) (i.e., characterized by irreducible representations) antiferromagnetic magnetic configurations driven by frustrated exchange coupling and strong magnetocrystalline anisotropy. Using the magnetic deformation as an effective proxy, the isotropic magnetostructural coupling is characterized, and it is observed that the paramagnetic state is critical to understand the experimentally observed negative thermal expansion and to predict the magnetocaloric performance. Moreover, the piezomagnetic and piezospintronic effects induced by biaxial strain are investigated. It is revealed that there is not a strong correlation between the induced magnetization and anomalous Hall conductivities by the imposed strain. Interestingly, the anomalous Hall/Nernst conductivities can be significantly tailored by the applied strain due to the fine-tuning of the Weyl points energies, leading to promising spintronic applications.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF18_070%2F0010457" target="_blank" >EF18_070/0010457: Mezinárodní mobility výzkumných pracovníků MSCA-IF II na ČVUT v Praze</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

njp computational materials

ISSN

2057-3960

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

1-9

Kód UT WoS článku

000668529400001

EID výsledku v databázi Scopus

2-s2.0-85109185487