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Condensed Matter > Strongly Correlated Electrons
Title: Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
(Submitted on 16 Dec 2020 (v1), last revised 13 May 2021 (this version, v2))
Abstract: We calculated the magnetic Compton profiles (MCPs) of Ni using density functional theory supplemented by electronic correlations treated within dynamical mean-field theory (DMFT). We present comparisons between the theoretical and experimental MCPs. The theoretical MCPs were calculated using the KKR method with the perturbative spin-polarized T-matrix fluctuation exchange approximation DMFT solver, as well as with the full potential linear augmented planewave method with the numerically exact continuous-time quantum Monte Carlo DMFT solver. We show that the total magnetic moment decreases with the intra-atomic Coulomb repulsion $U$, which is also reflected in the corresponding MCPs. The total magnetic moment obtained in experimental measurements can be reproduced by intermediate values of $U$. The spectral function reveals that the minority X$_2$ Fermi surface pocket shrinks and gets shallower with respect to the density functional theory calculations.
Submission history
From: Alyn James [view email][v1] Wed, 16 Dec 2020 09:19:40 GMT (2527kb,D)
[v2] Thu, 13 May 2021 10:14:06 GMT (2526kb,D)
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