Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
| Autor: | Liviu Chioncel, Stephen B Dugdale, M Sekania, Alyn D N James |
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| Rok vydání: | 2020 |
| Předmět: |
Physics
Korringa-Kohn-Rostoker method Electronic structure Magnetic moment Strongly Correlated Electrons (cond-mat.str-el) Quantum Monte Carlo Korringa–Kohn–Rostoker method FOS: Physical sciences 02 engineering and technology Solver 021001 nanoscience & nanotechnology 01 natural sciences Condensed Matter - Strongly Correlated Electrons Dynamical mean field theory DFT+DMFT Quantum electrodynamics 0103 physical sciences Density functional theory Particle 010306 general physics 0210 nano-technology |
| Zdroj: | James, A D N, Sekania, M, Dugdale, S B & Chioncel, L 2021, ' Magnetic Compton profiles of Ni beyond the one-particle picture: Numerically exact and perturbative solvers of dynamical mean-field theory ', Physical Review B, vol. 103, no. 11, 115144 . https://doi.org/10.1103/PhysRevB.103.115144 |
| DOI: | 10.48550/arxiv.2012.08812 |
| Popis: | 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 Korringa-Kohn-Rostoker method with the perturbative spin-polarized $T$-matrix fluctuation exchange approximation DMFT solver, as well as with the full potential linear augmented plane-wave 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. |
| Databáze: | OpenAIRE |
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