Multifunctional antiperovskites driven by strong magnetostructural coupling

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

Multifunctional antiperovskites driven by strong magnetostructural coupling

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

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

Project

<a href="/en/project/EF18_070%2F0010457" target="_blank" >EF18_070/0010457: International Mobility of Researchers MSCA-IF II in CTU in Prague</a><br>

Continuities

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

Publication year

2021

Confidentiality

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

Name of the periodical

njp computational materials

ISSN

2057-3960

e-ISSN

—

Volume of the periodical

7

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

1-9

UT code for WoS article

000668529400001

EID of the result in the Scopus database

2-s2.0-85109185487