Singh, Harish K. ; Samathrakis, Ilias ; Fortunato, Nuno M. ; Zemen, Jan ; Shen, Chen ; Gutfleisch, Oliver ; Zhang, Hongbin (2024)
Multifunctional antiperovskites driven by strong magnetostructural coupling.
In: npj Computational Materials, 2021, 7 (1)
doi: 10.26083/tuprints-00023606
Artikel, Zweitveröffentlichung, Verlagsversion
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Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Singh, Harish K. ; Samathrakis, Ilias ; Fortunato, Nuno M. ; Zemen, Jan ; Shen, Chen ; Gutfleisch, Oliver ; Zhang, Hongbin |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | Multifunctional antiperovskites driven by strong magnetostructural coupling |
| Sprache: | Englisch |
| Publikationsjahr: | 30 September 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 30 Juni 2021 |
| Ort der Erstveröffentlichung: | London |
| Verlag: | Springer Nature |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | npj Computational Materials |
| Jahrgang/Volume einer Zeitschrift: | 7 |
| (Heft-)Nummer: | 1 |
| Kollation: | 9 Seiten |
| DOI: | 10.26083/tuprints-00023606 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/23606 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | Electronic structure, Information storage, Magnetic properties and materials, Solid-state chemistry, Spintronics |
| ID-Nummer: | Artikel-ID: 98 |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-236060 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 500 Naturwissenschaften und Mathematik > 530 Physik 600 Technik, Medizin, angewandte Wissenschaften > 660 Technische Chemie |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Theorie magnetischer Materialien |
| Hinterlegungsdatum: | 30 Sep 2024 08:20 |
| Letzte Änderung: | 04 Okt 2024 08:31 |
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| Suche nach Titel in: | TUfind oder in Google |
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- Multifunctional antiperovskites driven by strong magnetostructural coupling. (deposited 30 Sep 2024 08:20) [Gegenwärtig angezeigt]
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