Ground state properties of 3d metals from self-consistent GW approach

Kutepov, Andrey

doi:10.1088/1361-648x/aa91b6

Cited by 7 publications

(5 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…1(d), (e), and (f) in LDA as well. Calculated total magnetic moments in LDA and QSGW are both 2.22 µ B for Fe, in agreement with the experimental value 2.22 µ B [32], in contrast to 2.93 µ B in the fully self-consistent GW method [33]. Our results are consistent with Ref.…”

Section: A Bcc Fesupporting

confidence: 91%

Spin-wave dispersion of 3d ferromagnets based on quasiparticle self-consistent GW calculations

2019

View full text Add to dashboard Cite

We calculate transverse spin susceptibility in the linear response method based on the ground states determined in the quasi-particle self-consistent GW (QSGW) method. Then we extract spin wave (SW) dispersions from the susceptibility. We treat bcc Fe, hcp Co, fcc Ni, and B2-type FeCo. Because of the better description of the independent-particle picture in QSGW, calculated spin stiffness constants for Fe, Co, and Ni give much better agreement with experiments in QSGW than that in the local density approximation (LDA), where the stiffness for Ni in LDA is two times bigger than the experiment. For Co, both acoustic and optical branches of SWs agree with the experiment. As for FeCo, we have some discrrepancy between the spin stiffness in QSGW and that in the experiment. We may need further theoretical and experimental investigations on the discrepancy.

show abstract

Section: A Bcc Fesupporting

confidence: 91%

Spin-wave dispersion of 3d ferromagnets based on quasiparticle self-consistent GW calculations

2019

View full text Add to dashboard Cite

show abstract

“…For weakly correlated materials, most results so far have been obtained within approaches such as MP2 23,24,27,36 and GW [37][38][39] at zero temperature. Only recently, finite-temperature results for solids have started to appear [40][41][42][43] . It was demonstrated that MP2 gaps are wildly inaccurate for materials with band gaps smaller than 6 eV 27 , leading to a breakdown of the band gap estimation for silicon and silicon carbide.…”

Section: Introductionmentioning

confidence: 99%

Effect of propagator renormalization on the band gap of insulating solids

et al. 2019

View full text Add to dashboard Cite

We present momentum-resolved spectral functions and band gaps from bare and self-consistent second order perturbation theory for insulating periodic solids. We establish that, for systems with large gap sizes, both bare and self-consistent perturbation theory yield reasonable gaps. However, smaller gap sizes require a self-consistent adjustment of the propagator. In contrast to results obtained within a quasi-particle formalism used on top of bare second order perturbation theory, no unphysical behaviour of the band gap is observed. Our implementation of a fully self-consistent, Φderivable and thermodynamically consistent finite temperature diagrammatic perturbation theory forms a framework on which embedding theories such as the dynamical mean field theory or selfenergy embedding theories can be implemented.

show abstract

“…The magnetization per particle (M S V) (2.2 × 10 −20 J/T at 370 K) was used for fitting. Assuming the magnetic moment of Co to be 1.71 μ B /Co (where μ B is the Bohr magneton) 24 and the Wigner-Seitz cell radius of Co ≈ 2.6 a B 25 (where a B is the Bohr radius), the average diameter of Co is approximately 3 nm. Although there is no direct on the microstructure of the ultrathin Co layer currently, ultrathin Co can form an island structure on Au, 26 and its estimated size is reasonably small to show superparamagnetism.…”

Section: Journal Of Applied Physicsmentioning

confidence: 99%

Temperature lag with the onset of exchange bias, superparamagnetic blocking, and antiferromagnetic ordering in ultrathin ferromagnet/antiferromagnet thin film

Shiratsuchi

Yiran

Tsutsumi

et al. 2021

Journal of Applied Physics

View full text Add to dashboard Cite

The magnetization of a nanosized magnet, such as an ultrathin film, thermally fluctuates and can become superparamagnetic. In ferromagnetic/antiferromagnetic thin films, superparamagnetism can be suppressed in accordance with antiferromagnetic ordering. The exchange bias can also be induced at the ferromagnetic/antiferromagnetic interface, and it is nontrivial whether the superparamagnetic blocking temperature (T B_SPM ) can match either the onset temperature of the exchange bias (T B_EB ) or the Néel temperature (T N ). In this study, we investigated the temperature dependence of parameters such as coercivity, exchange bias field, magneto-optic Kerr rotation (θ K ), and AC magnetization (M AC ) to elucidate the matching of T B_EB , T B_SPM , and T N in a Pt/Co/Au/Cr 2 O 3 /Pt thin film. Based on the temperature dependences of M AC , T B_SPM was yielded as about 283 K. T B_EB and T N , which were determined based on the temperature dependence of θ K , were 278 and 282 K, respectively. T B_SPM was almost equal to T N but T B_EB was smaller. This temperature lag was caused by the difference in the magnetic anisotropy energy required to induce the exchange bias and suppress superparamagnetism.

show abstract

Ground state properties of 3d metals from self-consistent GW approach

Cited by 7 publications

References 48 publications

Spin-wave dispersion of 3d ferromagnets based on quasiparticle self-consistent GW calculations

Spin-wave dispersion of 3d ferromagnets based on quasiparticle self-consistent GW calculations

Effect of propagator renormalization on the band gap of insulating solids

Temperature lag with the onset of exchange bias, superparamagnetic blocking, and antiferromagnetic ordering in ultrathin ferromagnet/antiferromagnet thin film

Contact Info

Product

Resources

About