Optimizing configurations for determining the magnetic model based on ab-initio calculations

dc.creatorMatera, Juan Mauricio
dc.creatorErrico, Leonardo A.
dc.creatorGil Rebaza, Arles Víctor
dc.creatorFernández, Victoria Inés
dc.creatorLamas, Carlos Alberto
dc.date2020
dc.date2021-09-08T13:02:13Z
dc.date.accessioned2023-07-15T03:14:16Z
dc.date.available2023-07-15T03:14:16Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/124367
dc.identifierissn:0927-0256
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7464949
dc.descriptionIn this paper, it is presented a novel strategy to optimize the determination of magnetic couplings by using ab initio calculations of the energy. This approach allows determining efficiently, in terms of a proposed effective magnetic spin model, an optimal set of magnetic configurations to be simulated by DFT methods. Moreover, a procedure to estimate the values of the coupling constants and their error bounds from the estimated energies is proposed. This method, based on Monte Carlo sampling, takes into account the accuracy of the ab-initio simulations. A strategy to refine models reusing previously computed configuration energies is also presented. We apply the method to determine a magnetic model for the recently synthesized material Bi₃ Mn₄ O₁₂ (NO₃ ). Finally, an open source software that implements and automatizes the whole process is presented.
dc.descriptionInstituto de Física La Plata
dc.descriptionFacultad de Ingeniería
dc.formatapplication/pdf
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectFísica
dc.subjectQuantum magnetism
dc.subjectCorrelated electrons
dc.subjectMaterial science
dc.subjectAb-initio calculations
dc.subjectDFT
dc.titleOptimizing configurations for determining the magnetic model based on ab-initio calculations
dc.typeArticulo
dc.typePreprint


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