Artículo
Determination of superexchange interactions for the CuO 2 chains in LiCu 2 O 2
Aucar Boidi, Nair Sophia
; Helman, Christian; Núñez Fernández, Yuriel
; Hallberg, Karen Astrid
; Aligia, Armando Ángel
Fecha de publicación:
02/2023
Editorial:
American Physical Society
Revista:
Physical Review B
ISSN:
2469-9950
e-ISSN:
2469-9969
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Starting from ab initio calculations, we derive a five-band Hubbard model to describe the CuO 2 chains of LiCu2O2 . This model is further simplified to a low-energy effective Heisenberg model with nearest-neighbor J1 and next-nearest-neighbor J2 interactions, combining perturbation theory, exact diagonalization calculations, and density matrix renormalization group results. For realistic parameters we find the corresponding values of these interactions. The obtained effective model is consistent with a spiral-magnetic ground state as experimentally observed. Using symmetry arguments, the spiral state is a sufficient condition for the ferroelectricity observed in the system.
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Articulos (UE-INN - NODO BARILOCHE)
Articulos de UNIDAD EJECUTORA INSTITUTO DE NANOCIENCIA Y NANOTECNOLOGIA - NODO BARILOCHE
Articulos de UNIDAD EJECUTORA INSTITUTO DE NANOCIENCIA Y NANOTECNOLOGIA - NODO BARILOCHE
Citación
Aucar Boidi, Nair Sophia; Helman, Christian; Núñez Fernández, Yuriel; Hallberg, Karen Astrid; Aligia, Armando Ángel; Determination of superexchange interactions for the CuO 2 chains in LiCu 2 O 2; American Physical Society; Physical Review B; 107; 8; 2-2023; 1-8
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