Optimizing configurations for determining the magnetic model based on ab-initio calculations
In 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 simul...
Guardado en:
| Autores principales: | , , , , |
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| Formato: | Articulo Preprint |
| Lenguaje: | Inglés |
| Publicado: |
2020
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| Materias: | |
| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/124367 |
| Aporte de: |
| id |
I19-R120-10915-124367 |
|---|---|
| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Física Quantum magnetism Correlated electrons Material science Ab-initio calculations DFT |
| spellingShingle |
Física Quantum magnetism Correlated electrons Material science Ab-initio calculations DFT Matera, Juan Mauricio Errico, Leonardo A. Gil Rebaza, Arles Víctor Fernández, Victoria Inés Lamas, Carlos Alberto Optimizing configurations for determining the magnetic model based on ab-initio calculations |
| topic_facet |
Física Quantum magnetism Correlated electrons Material science Ab-initio calculations DFT |
| description |
In 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. |
| format |
Articulo Preprint |
| author |
Matera, Juan Mauricio Errico, Leonardo A. Gil Rebaza, Arles Víctor Fernández, Victoria Inés Lamas, Carlos Alberto |
| author_facet |
Matera, Juan Mauricio Errico, Leonardo A. Gil Rebaza, Arles Víctor Fernández, Victoria Inés Lamas, Carlos Alberto |
| author_sort |
Matera, Juan Mauricio |
| title |
Optimizing configurations for determining the magnetic model based on ab-initio calculations |
| title_short |
Optimizing configurations for determining the magnetic model based on ab-initio calculations |
| title_full |
Optimizing configurations for determining the magnetic model based on ab-initio calculations |
| title_fullStr |
Optimizing configurations for determining the magnetic model based on ab-initio calculations |
| title_full_unstemmed |
Optimizing configurations for determining the magnetic model based on ab-initio calculations |
| title_sort |
optimizing configurations for determining the magnetic model based on ab-initio calculations |
| publishDate |
2020 |
| url |
http://sedici.unlp.edu.ar/handle/10915/124367 |
| work_keys_str_mv |
AT materajuanmauricio optimizingconfigurationsfordeterminingthemagneticmodelbasedonabinitiocalculations AT erricoleonardoa optimizingconfigurationsfordeterminingthemagneticmodelbasedonabinitiocalculations AT gilrebazaarlesvictor optimizingconfigurationsfordeterminingthemagneticmodelbasedonabinitiocalculations AT fernandezvictoriaines optimizingconfigurationsfordeterminingthemagneticmodelbasedonabinitiocalculations AT lamascarlosalberto optimizingconfigurationsfordeterminingthemagneticmodelbasedonabinitiocalculations |
| bdutipo_str |
Repositorios |
| _version_ |
1764820450226995200 |