Correlation effects in the ground state of Ni-(Co)-Mn-Sn Heusler compounds

Barbiellini, B.; Pulkkinen, Aki; Nokelainen, Johannes; Buchelnikov, V. D.; Sokolovskiy, V. V.; Мирошкина, О. Н.; Загребин, М. А.; Pussi, Katariina; Lähderanta, E.; Granovsky, A. B.

doi:10.1557/adv.2019.134

Cited by 4 publications

(2 citation statements)

References 14 publications

(18 reference statements)

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“…Moreover, we also compared the PBEsol+U obtained electronic structure of Mn 3 NiN with the computed by the strongly constrained and appropriately normed semilocal density functional, SCAN, [43,44], observing a fair agreement of the electronic structure in both cases. Importantly, recent reports of SCAN-based calculations have shown results in good agreement with the experimental reports, including lattice constant [45,46], the magnetic and the electronic structure [28] in strongly-correlated 3d perovskites and Heusler Mn-based alloys [47]. All the procedures described above are essential due to the needed accuracy related to the lattice degrees of freedom as a function of the applied strain and its effect on the magnetostructural behavior.…”

Section: Computational Detailssupporting

confidence: 55%

Anomalous Hall conductivity control in Mn$_3$NiN antiperovskite by epitaxial strain along the kagome plane

Torres-Amaris¹,

Bautista-Hernández²,

González‐Hernández³

et al. 2022

Preprint

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Antiferromagnetic manganese-based nitride antiperovskites, such as Mn3NiN, hold a triangular frustrated magnetic ordering over their kagome lattice formed by the Mn atoms along the (111)plane. As such, frustration imposes a non-trivial interplay between the symmetric and asymmetric magnetic interactions, which can only reach equilibrium in a noncollinear magnetic configuration. Consequently, the associated electronic interactions and their possible tuning by external constraints, such as applied epitaxial strain, play a crucial role in defining the microscopic and macroscopic properties of such topological condensed matter systems. Thus, in the present work, we explored and explained the effect of the epitaxial strain imposed within the (111)-plane, in which the magnetic and crystallographic symmetry operations are kept fixed, and only the magnitude of the ionic and electronic interactions are tuned. We found a linear shifting in the energy of the band structure and a linear increase/decrease of the available states near the Fermi level with the applied strain. Concretely, the compression strain reduces the Mn-Mn distances in the (111) kagome plane but linearly increases the separation between the stacked kagome lattices and the available states near the Fermi level. Despite the linear controlling of the available states across the Fermi energy, the anomalous Hall conductivity shows a non-linear behavior where the σ111 conductivity nearly vanishes for tensile strain. On the other hand, σ111 fetches a maximum increase of 26% about the unstrained structure for a compression value close to −1.5%. This behavior found an explanation in the non-divergent Berry curvature within the kagome plane, which is increased for constraining but significantly reduced for expansion strain values. Our results indicate a distinct correlation between the anomalous Hall conductivity and the Berry curvature along the (111)-plane as a function of the strain. The Berry curvature acts as the source and the strain as the control mechanism of this anomalous transport phenomenon.

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Section: Computational Detailssupporting

confidence: 55%

Anomalous Hall conductivity control in Mn$_3$NiN antiperovskite by epitaxial strain along the kagome plane

Torres-Amaris¹,

Bautista-Hernández²,

González‐Hernández³

et al. 2022

Preprint

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“…However, there are many studies of antiferromagnetic materials such as the cuprates [31][32][33] , spinel LiMn 2 O 4 cathode material 34 and 3d perovskite oxides 35 where SCAN yields a good estimate of magnetic moments. This has also been shown to be the case in some Mn-rich Heusler alloys 36,37 , where the 3d magnetic electrons are quite localized on the Mn atoms.…”

Section: Introductionmentioning

confidence: 63%

Coulomb correlation in noncollinear antiferromagnetic α -Mn

et al. 2020

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We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized-gradient-approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. Our calculations also reveal the presence of a magnetic phase in strained α-Mn that has been reported previously in experiments. This new phase of strained α-Mn exhibits a noncollinear spin structure with large magnetic moments.

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