Electronic Structure and Spin-wave Dispersion of Cu2MnAl, Ni2MnSn, and Pd2MnSn Based on Quasi-particle Self-consistent GW Calculations

Okumura, Hisashi; Satō, Kazunori; Suzuki, Katsuhiro; Kotani, Takao

doi:10.7566/jpsj.89.034704

Cited by 6 publications

(3 citation statements)

References 49 publications

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“…This process is iterated until self-consistency, at which point the bands of the quasiparticlised self energy coincide with the poles of the GW spectral function; the resulting QSGW electronic structure can differ significantly from the LDA one (or the first iteration: one-shot G 0 W 0 , which is commonly referred to as GW ). Recent studies by the team of Kotani, Okumura, Sato and coworkers-who have used QSGW to study in detail the magnetic susceptibility of the elemental 3d ferromagnets [18] and a series of Heusler compounds [19]-illustrate powerfully the accuracy of this method. The QSGW potential is a simpler object than the GW self energy and this facilitates investigating many properties; here we use the QSGW potential to calculate the transverse spin susceptibility from which, by inversion, we parameterise a Heisenberg model of the magnetic interactions.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and finite temperature magnetism of yttrium iron garnet

Barker¹,

Pashov²,

Jackson³

2020

Electron. Struct.

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Yttrium iron garnet is a complex ferrimagnetic insulator with 20 magnon modes which is used extensively in fundamental experimental studies of magnetisation dynamics. As a transition metal oxide with moderate gap (2.8 eV), yttrium iron garnet requires a careful treatment of electronic correlation. We have applied quasiparticle self-consistent GW to provide a fully ab initio description of the electronic structure and resulting magnetic properties, including the parameterisation of a Heisenberg model for magnetic exchange interactions. Subsequent spin dynamical modelling with quantum statistics extends our description to the magnon spectrum and thermodynamic properties such as the Curie temperature, finding favourable agreement with experimental measurements. This work provides a snapshot of the state-of-the art in modelling of complex magnetic insulators.

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Section: Introductionmentioning

confidence: 99%

Electronic structure and finite temperature magnetism of yttrium iron garnet

Barker¹,

Pashov²,

Jackson³

2020

Electron. Struct.

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“…[30] Applying QSGW80 to TM-doped Al 2 O 3 is justified by the fact that QSGW80 describes not only sp-block semiconductors/insulators but also TM oxides very well. For instance, the spin waves are well reproduced for TM and TM oxides Construction of model Hamiltonians via the QSGW method [32,33]. We will show our results for TM-doped α-Al 2 O 3 systematically in order to confirm the performance of our method.…”

Section: Introductionmentioning

confidence: 64%

Construction of model Hamiltonians for the transition-metal impurities via the QSGW method

Saito

Suzuki

Satō

et al. 2023

Preprint

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We show a method to construct model Hamiltonians for describing multiplet excitations of transition-metal impurities. Here we treat systems of a transition metal substituting Al in α-Al2O3. Based on the results of quasiparticle self-consistent GW (QSGW) calculations for the systems, we construct the model Hamiltonian of 3d orbitals. We determine not only the crystal field parameters but also the parameters of effective interactions based on the theoretical correspondence between QSGW calculations and the model Hamiltonian, and investigate systematic change of these parameters. Finally, we discuss the structures of multiplet excitations calculated from these parameters.

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“…The second manner is based on the dynamical linear response theory, so-called the ladder approximation in the many-body perturbation theory [9][10][11][12][13][14] . The method can be combined with the quasi-particle self-consistent GW method recently [15][16][17][18][19] . This manner is advantageous in the sense that we can take into account the dynamical effects.…”

Section: Introductionmentioning

confidence: 99%

Non-linear extension of the dynamical linear response of spins; extended Heisenberg model

Okumura,

Sato,

Kotani

2021

Preprint

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We introduce a new extended Heisenberg model. The model contains the orbital-dependent spins together with the retarded effects of spin torque. The model is directly derived from the dynamical linear response functions on the transversal spin fluctuation. Our model allows us to address effects which are not accessible via the usual Heisenberg model. With the model, we can describe not only the relaxation effects due to the Landau damping caused by the Stoner excitations, but also the nesting effects of the Fermi surface. We discuss possibilities of the extended Heisenberg model based on the high-resolution plots of the spin susceptibility for Fe.

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Electronic Structure and Spin-wave Dispersion of Cu₂MnAl, Ni₂MnSn, and Pd₂MnSn Based on Quasi-particle Self-consistent GW Calculations

Cited by 6 publications

References 49 publications

Electronic structure and finite temperature magnetism of yttrium iron garnet

Electronic structure and finite temperature magnetism of yttrium iron garnet

Construction of model Hamiltonians for the transition-metal impurities via the QSGW method

Non-linear extension of the dynamical linear response of spins; extended Heisenberg model

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