Coulomb correlation in noncollinear antiferromagnetic 
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-Mn

Pulkkinen, Aki; Barbiellini, B.; Nokelainen, Johannes; Sokolovskiy, V. V.; Байгутлин, Д. Р.; Мирошкина, О. Н.; Загребин, М. А.; Buchelnikov, V. D.; Lane, Christopher; Markiewicz, R. S.; Bansil, Arun; Sun, Jianwei; Pussi, Katariina; Lähderanta, E.

doi:10.1103/physrevb.101.075115

Cited by 30 publications

(15 citation statements)

References 70 publications

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“…The sizes of local magnetic moments largely depend on the types of Mn-sites according to experiments in the AFM phase at ambient pressure. The magnetic moments on Mn-I and -II sites are quite larger than those on Mn-III and -IV sites, as shown in Table III [43][44][45] and a similar tendency for local magnetic moments is obtained by the first-principles calculations [49][50][51][52]. In addition, the internal magnetic fields on Mn-III and -IV sites are rapidly suppressed by an applied pressure TABLE III.…”

Section: Application To Representative Ahe Antiferromagnets a α-Mnsupporting

confidence: 67%

Generation of modulated magnetic structure based on cluster multipole: Application to $α$-Mn and Co$M_3$S$_6$

Yanagi¹,

Kusunose²,

Nomoto³

et al. 2022

Preprint

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We present a systematic method to automatically generate symmetry-adapted magnetic structures for given crystal structure and general propagation vector k as an efficient approach of the analysis of complex modulated magnetic structures. The method is developed as an extension of the generation scheme based on multipole expansion, which was demonstrated only for the propagation vector k = 0 [M.-T. Suzuki et al., Phys. Rev. B 99, 174407 (2019)]. The symmetry-adapted magnetic structures characterized with an ordering vector k are obtained by mapping the multipole magnetic alignments on a virtual cluster to the periodic crystal structure with the phase factor for the wave vector k. This method provides all magnetic bases compatible with irreducible representations under k-group for given crystal structure and wave vector k. Multiple-k magnetic structures are derived from superposition of single-k magnetic bases related with space group symmetry. We apply the scheme to deduce the magnetic structures of α-Mn and CoM 3 S 6 (M = Nb, Ta), in which large anomalous Hall effect has recently been observed in antiferromagnetic phases, and identify the magnetic structures inducing anomalous Hall effect without net magnetization. The physical phenomena originating from emergent multipoles in the ordered phases are also discussed based on the Landau theory.

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Section: Application To Representative Ahe Antiferromagnets a α-Mnsupporting

confidence: 67%

Generation of modulated magnetic structure based on cluster multipole: Application to $α$-Mn and Co$M_3$S$_6$

Yanagi¹,

Kusunose²,

Nomoto³

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

“…For example, by using schemes beyond GGA in YBa 2 Cu 3 O 7 55 , new landscape of solutions characterized by stripe orders with large magnetic moments on Cu atoms have been recently uncovered. Similarly, one has found that the energy minimization with the same DFT scheme beyond the GGA is controlled by large Mn local moments in elemental manganese 68 . These observations demonstrate that correlation effects enable a new generation of understanding of the large magnetic shape memory effect, and how this property emerges through the interplay of spin, charge, and lattice degrees of freedom.…”

Section: Discussionmentioning

confidence: 86%

Electronic structure beyond the generalized gradient approximation for Ni2MnGa

et al. 2020

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The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni2MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding corrections within the generalized gradient approximation (GGA) and finally, including the meta-GGA corrections within the strongly constrained and appropriately normed (SCAN). We discuss a simple procedure to reduce a possible overestimation of magnetization and underestimation of nesting vector in SCAN by parametrically decreasing self-interaction corrections.

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“…"Strong correlation" is sometimes used to mean "everything that DFT gets wrong." Yet, hybrid functionals (including part of the Hartree-Fock exchange) like HSE06 (8-10) (for nonmetallic states) and meta-generalized gradient approximations (meta-GGAs) like the strongly constrained and appropriately normed (SCAN) functional (4,(11)(12)(13)(14)(15)(16)(17)(18) are yielding quantitatively correct ground-state (and we emphasize "ground-state") results by symmetry breaking for some systems that have long been regarded as strongly correlated. In the cuprate high-temperature superconducting materials, for example, the SCAN meta-GGA (4) is able to do what simpler density functionals (local spin density approximation [LSDA] and generalized gradient approximation [GGA]) cannot (13), by creating the correct spin moments on the copper atoms, their antiferromagnetic order, and a correctly nonzero band gap in the undoped material that correctly disappears under the doping that also leads to superconductivity (12)(13)(14).…”

Section: Significancementioning

confidence: 99%

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

Perdew

Ruzsinszky

Sun

et al. 2021

Proc. Natl. Acad. Sci. U.S.A.

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Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in approximate density functional theory as symmetry-broken spin densities or total densities, which are sometimes observable. They can arise from soft modes of fluctuations (sometimes collective excitations) such as spin-density or charge-density waves at nonzero wavevector. In this sense, an approximate density functional for exchange and correlation that breaks symmetry can be more revealing (albeit less accurate) than an exact functional that does not. The examples discussed here include the stretched H2 molecule, antiferromagnetic solids, and the static charge-density wave/Wigner crystal phase of a low-density jellium. Time-dependent density functional theory is used to show quantitatively that the static charge-density wave is a soft plasmon. More precisely, the frequency of a related density fluctuation drops to zero, as found from the frequency moments of the spectral function, calculated from a recent constraint-based wavevector- and frequency-dependent jellium exchange-correlation kernel.

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Coulomb correlation in noncollinear antiferromagnetic α -Mn

Cited by 30 publications

References 70 publications

Generation of modulated magnetic structure based on cluster multipole: Application to $α$-Mn and Co$M_3$S$_6$

Generation of modulated magnetic structure based on cluster multipole: Application to $α$-Mn and Co$M_3$S$_6$

Electronic structure beyond the generalized gradient approximation for Ni2MnGa

Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories

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