Exchange interactions of CaMnO3 in the bulk and at the surface
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2016
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866912812487409664 |
|---|---|
| author | Keshavarz, Samara Kvashnin, Yaroslav Rodrigues, Debora Pereiro, Manuel Di Marco, Igor Autieri, Carmine Nordstrom, Lars Solovyev, Igor Sanyal, Biplab Eriksson, Olle |
| author_facet | Keshavarz, Samara Kvashnin, Yaroslav Rodrigues, Debora Pereiro, Manuel Di Marco, Igor Autieri, Carmine Nordstrom, Lars Solovyev, Igor Sanyal, Biplab Eriksson, Olle |
| contents | In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Jij's) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W.E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)] suggested that this coupling is ferromagnetic and gives rise to the spin flip process on the surface of CMO. In our work we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1610_07808 |
| institution | arXiv |
| publishDate | 2016 |
| record_format | arxiv |
| spellingShingle | Exchange interactions of CaMnO3 in the bulk and at the surface Keshavarz, Samara Kvashnin, Yaroslav Rodrigues, Debora Pereiro, Manuel Di Marco, Igor Autieri, Carmine Nordstrom, Lars Solovyev, Igor Sanyal, Biplab Eriksson, Olle Computational Physics Materials Science In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Jij's) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower energy magnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W.E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)] suggested that this coupling is ferromagnetic and gives rise to the spin flip process on the surface of CMO. In our work we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons. |
| title | Exchange interactions of CaMnO3 in the bulk and at the surface |
| topic | Computational Physics Materials Science |
| url | https://arxiv.org/abs/1610.07808 |