The Dzyaloshinskii–Moriya interaction is expected to be at the origin of interesting magnetic properties, such as multiferroicity, skyrmionic states, and exotic spin orders. Despite this, its theoretical determination is far from being established, neither from the point of view of ab initio methodologies nor from that of the extraction technique to be used afterward. Recently, a very efficient way to increase its amplitude has been demonstrated near the first-order spin–orbit coupling regime. Within the first-order regime, the anisotropic spin Hamiltonian involving the Dzyaloshinskii–Moriya operator becomes inappropriate. Nevertheless, in order to approach this regime and identify the spin Hamiltonian limitations, it is necessary to characterize the underlying physics. To this end, we have developed a simple electronic and spin–orbit model describing the first-order regime and used ab initio calculations to conduct a thorough methodological study.
Skip Nav Destination
,
,
,
Article navigation
28 October 2021
Research Article|
October 27 2021
Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study
Mohammed-Amine Bouammali
;
Mohammed-Amine Bouammali
1
Laboratoire de Chimie et Physique Quantiques, UMR5626, University of Toulouse 3
, Paul Sabatier, 18 route de Narbonne, 31062 Toulouse, France
Search for other works by this author on:
Nicolas Suaud
;
Nicolas Suaud
1
Laboratoire de Chimie et Physique Quantiques, UMR5626, University of Toulouse 3
, Paul Sabatier, 18 route de Narbonne, 31062 Toulouse, France
Search for other works by this author on:
Rémi Maurice
;
Rémi Maurice
2
Subatech, UMR CNRS 6457, IN2P3/IMT Atlantique/University of Nantes
, 4 rue A. Kastler, 44307 Nantes Cedex 3, France
3
University of Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes), UMR 6226
, 35700 Rennes, France
Search for other works by this author on:
Nathalie Guihéry
Nathalie Guihéry
a)
1
Laboratoire de Chimie et Physique Quantiques, UMR5626, University of Toulouse 3
, Paul Sabatier, 18 route de Narbonne, 31062 Toulouse, France
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Mohammed-Amine Bouammali
1
Nicolas Suaud
1
Rémi Maurice
2,3
Nathalie Guihéry
1,a)
1
Laboratoire de Chimie et Physique Quantiques, UMR5626, University of Toulouse 3
, Paul Sabatier, 18 route de Narbonne, 31062 Toulouse, France
2
Subatech, UMR CNRS 6457, IN2P3/IMT Atlantique/University of Nantes
, 4 rue A. Kastler, 44307 Nantes Cedex 3, France
3
University of Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes), UMR 6226
, 35700 Rennes, France
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 164305 (2021)
Article history
Received:
July 30 2021
Accepted:
October 05 2021
Citation
Mohammed-Amine Bouammali, Nicolas Suaud, Rémi Maurice, Nathalie Guihéry; Extraction of giant Dzyaloshinskii–Moriya interaction from ab initio calculations: First-order spin–orbit coupling model and methodological study. J. Chem. Phys. 28 October 2021; 155 (16): 164305. https://doi.org/10.1063/5.0065213
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
How to create giant Dzyaloshinskii–Moriya interactions? Analytical derivation and ab initio calculations on model dicopper(II) complexes
J. Chem. Phys. (April 2021)
Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters
J. Chem. Phys. (November 2022)
Physical origin of the anisotropic exchange tensor close to the first-order spin–orbit coupling regime and impact of the electric field on its magnitude
J. Chem. Phys. (August 2024)
The XY model with Dzyaloshinskii-Moriya interaction
AIP Conf. Proc. (April 2014)
Tuning of the Dzyaloshinskii–Moriya interaction by He+ ion irradiation
J. Appl. Phys. (April 2022)