Multifunctional antiperovskites driven by strong magnetostructural coupling

Abstract 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 antiperov...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Harish K. Singh, Ilias Samathrakis, Nuno M. Fortunato, Jan Zemen, Chen Shen, Oliver Gutfleisch, Hongbin Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/b0bc5cc0644c4387954dd0209ce9d445
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:b0bc5cc0644c4387954dd0209ce9d445
record_format	dspace
spelling	oai:doaj.org-article:b0bc5cc0644c4387954dd0209ce9d4452021-12-02T18:18:32ZMultifunctional antiperovskites driven by strong magnetostructural coupling10.1038/s41524-021-00566-w2057-3960https://doaj.org/article/b0bc5cc0644c4387954dd0209ce9d4452021-06-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00566-whttps://doaj.org/toc/2057-3960Abstract 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 M3XZ (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 Γ4g /Γ5g (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.Harish K. SinghIlias SamathrakisNuno M. FortunatoJan ZemenChen ShenOliver GutfleischHongbin ZhangNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Harish K. Singh Ilias Samathrakis Nuno M. Fortunato Jan Zemen Chen Shen Oliver Gutfleisch Hongbin Zhang Multifunctional antiperovskites driven by strong magnetostructural coupling
description	Abstract 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 M3XZ (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 Γ4g /Γ5g (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.
format	article
author	Harish K. Singh Ilias Samathrakis Nuno M. Fortunato Jan Zemen Chen Shen Oliver Gutfleisch Hongbin Zhang
author_facet	Harish K. Singh Ilias Samathrakis Nuno M. Fortunato Jan Zemen Chen Shen Oliver Gutfleisch Hongbin Zhang
author_sort	Harish K. Singh
title	Multifunctional antiperovskites driven by strong magnetostructural coupling
title_short	Multifunctional antiperovskites driven by strong magnetostructural coupling
title_full	Multifunctional antiperovskites driven by strong magnetostructural coupling
title_fullStr	Multifunctional antiperovskites driven by strong magnetostructural coupling
title_full_unstemmed	Multifunctional antiperovskites driven by strong magnetostructural coupling
title_sort	multifunctional antiperovskites driven by strong magnetostructural coupling
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/b0bc5cc0644c4387954dd0209ce9d445
work_keys_str_mv	AT harishksingh multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling AT iliassamathrakis multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling AT nunomfortunato multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling AT janzemen multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling AT chenshen multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling AT olivergutfleisch multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling AT hongbinzhang multifunctionalantiperovskitesdrivenbystrongmagnetostructuralcoupling
_version_	1718378293382610944

Multifunctional antiperovskites driven by strong magnetostructural coupling

Ejemplares similares