First-principles study of KCoF$_3$: Jahn-Teller effect, dynamical magnetic charges, magnetoelectric multipoles and antimagnetoelectricity
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866912781002866688 |
|---|---|
| author | Guster, Bogdan Braun, Maxime Bousquet, Eric |
| author_facet | Guster, Bogdan Braun, Maxime Bousquet, Eric |
| contents | We study from \textit{ab~initio} density functional theory calculations the structural and magnetic properties of the crystal KCoF$_3$. We found that the experimentally reported cubic to tetragonal phase transition is due to an electronic first-order Jahn-Teller effect from the R zone boundary point. We also obtain that the magnetic ground state is the G-type antiferromagnetic order, in agreement with the R-point Jahn-Teller distortion and that the magnetic moment of the Co atoms contains a strong orbital contribution ($m_L=0.95$ $μ_B$ in the cubic phase and 0.55 $μ_B$ in the tetragonal phase). Furthermore, we compute the dynamical magnetic effective charges and show that it is zero by symmetry for the Co and they can reach a value as large as 200 $10^{-2}μ_{\text{B}}/\text{Å}$ for the apical F anion. This large magnetic effective charge comes from the spin-orbit coupling (50\% of the response is from the orbital moment) contrary to the rare-earth manganites and ferrites with similar order of magnitude but originating from the exchange striction mechanism. The fact that the dynamical magnetic effective charges are non-zero also proves that the tetragonal phase of KCoF$_3$ is antimagnetoelectric with a large magnetic sublattice magnetoelectric response of 210 ps/m per spin-channel. We also discuss the generality of these magnetic effective charges. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_00974 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles study of KCoF$_3$: Jahn-Teller effect, dynamical magnetic charges, magnetoelectric multipoles and antimagnetoelectricity Guster, Bogdan Braun, Maxime Bousquet, Eric Strongly Correlated Electrons Materials Science We study from \textit{ab~initio} density functional theory calculations the structural and magnetic properties of the crystal KCoF$_3$. We found that the experimentally reported cubic to tetragonal phase transition is due to an electronic first-order Jahn-Teller effect from the R zone boundary point. We also obtain that the magnetic ground state is the G-type antiferromagnetic order, in agreement with the R-point Jahn-Teller distortion and that the magnetic moment of the Co atoms contains a strong orbital contribution ($m_L=0.95$ $μ_B$ in the cubic phase and 0.55 $μ_B$ in the tetragonal phase). Furthermore, we compute the dynamical magnetic effective charges and show that it is zero by symmetry for the Co and they can reach a value as large as 200 $10^{-2}μ_{\text{B}}/\text{Å}$ for the apical F anion. This large magnetic effective charge comes from the spin-orbit coupling (50\% of the response is from the orbital moment) contrary to the rare-earth manganites and ferrites with similar order of magnitude but originating from the exchange striction mechanism. The fact that the dynamical magnetic effective charges are non-zero also proves that the tetragonal phase of KCoF$_3$ is antimagnetoelectric with a large magnetic sublattice magnetoelectric response of 210 ps/m per spin-channel. We also discuss the generality of these magnetic effective charges. |
| title | First-principles study of KCoF$_3$: Jahn-Teller effect, dynamical magnetic charges, magnetoelectric multipoles and antimagnetoelectricity |
| topic | Strongly Correlated Electrons Materials Science |
| url | https://arxiv.org/abs/2411.00974 |