Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111087
Title: Correlation Strength, Orbital-Selective Incoherence, and Local Moments Formation in the Magnetic MAX-Phase Mn2GaC
Authors: Jönsson, H. J. M.
Ekholm, M.
Leonov, I.
Dahlqvist, M.
Rosen, J.
Abrikosov, I. A.
Issue Date: 2022
Publisher: American Physical Society
American Physical Society (APS)
Citation: Correlation Strength, Orbital-Selective Incoherence, and Local Moments Formation in the Magnetic MAX-Phase Mn2GaC / H. J. M. Jönsson, M. Ekholm, I. Leonov et al. // Physical Review B. — 2022. — Vol. 105. — Iss. 3. — 035125.
Abstract: We perform a theoretical study of the electronic structure and magnetic properties of the prototypical magnetic MAX-phase Mn2GaC with the main focus given to the origin of magnetic interactions in this system. Using the density functional theory+dynamical mean-field theory (DFT+DMFT) method, we explore the effects of electron-electron interactions and magnetic correlations on the electronic properties, magnetic state, and spectral weight coherence of paramagnetic and magnetically ordered phases of Mn2GaC. We also benchmark the DFT-based disordered local moment approach for this system by comparing the obtained electronic and magnetic properties with that of the DFT+DMFT method. Our results reveal a complex magnetic behavior characterized by a near degeneracy of the ferro- and antiferromagnetic configurations of Mn2GaC, implying a high sensitivity of its magnetic state to fine details of the crystal structure and unit-cell volume, consistent with experimental observations. We observe robust local-moment behavior and orbital-selective incoherence of the spectral properties of Mn2GaC, implying the importance of orbital-dependent localization of the Mn 3d states. We find that Mn2GaC can be described in terms of local magnetic moments, which may be modeled by DFT with disordered local moments. However, the magnetic properties are dictated by the proximity to the regime of formation of local magnetic moments, in which the localization is in fact driven by Hund's exchange interaction, and not the Coulomb interaction. © 2022 authors. Published by the American Physical Society.
Keywords: CRYSTAL STRUCTURE
DENSITY FUNCTIONAL THEORY
ELECTRON-ELECTRON INTERACTIONS
ELECTRONIC PROPERTIES
ELECTRONIC STRUCTURE
GALLIUM COMPOUNDS
MAGNETIC MOMENTS
MANGANESE COMPOUNDS
MEAN FIELD THEORY
CORRELATION STRENGTH
DENSITY-FUNCTIONAL-THEORY
DISORDERED LOCAL MOMENTS
DYNAMICAL MEAN-FIELD THEORY
LOCAL MAGNETIC MOMENTS
LOCAL-MOMENT FORMATION
LOCALISATION
MAGNETIC STATE
MAX-PHASE
ORBITALS
MAGNETIC PROPERTIES
URI: http://hdl.handle.net/10995/111087
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85123758796
PURE ID: 29563979
ISSN: 2469-9950
metadata.dc.description.sponsorship: Support from the Knut and Alice Wallenberg Foundation (Wallenberg Scholar Grant No. KAW-2018.0194), the Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linköping University (Faculty Grant SFO-Mat-LiU No. 2009 00971), the Swedish e-Science Research Centre (SeRC), the Swedish Research Council (VR) Grant No. 2019-05600, and Swedish Foundation for Strategic Research (SSF) Project No. EM16-0004 is gratefully acknowledged. Theoretical analysis of the calculations was supported by the Russian Science Foundation (Project No. 18-12-00492). Analysis of DFT results was supported by the state assignment of Minobrnauki of Russia (theme “Electron” No. AAAA-A18-118020190098-5). The computations were carried out at resources provided by the Swedish National Infrastructure for Computing (SNIC) partially funded by the Swedish Research Council through Grant Agreement No. 2016-07213 and at the supercomputer cluster at NUST “MISIS.”
RSCF project card: 18-12-00492
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