Electric polarization driven by non-collinear spin alignment investigated by first principles calculations
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866917116325658624 |
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| author | Mankovsky, Sergiy Polesya, Svitlana Minar, Jan Ebert, Hubert |
| author_facet | Mankovsky, Sergiy Polesya, Svitlana Minar, Jan Ebert, Hubert |
| contents | We present an approach for first principles investigations on the spin driven electric polarization in type II multiferroics. We propose a
parametrization of the polarization with the parameters calculated
using the Korringa-Kohn-Rostoker Green function (KKR-GF) formalism. Within this approach the induced electric polarization of a unit cell is represented in terms of three-site parameters. Those antisymmetric with respect to spin permutation are seen as an ab-initio based counter-part to the phenomenological parameters used within the inverse-Dzyaloshinskii-Moriya-interaction (DMI) model. Due to their relativistic origin, these parameters are responsible for the electric polarization induced in the presence of a non-collinear spin alignment in materials with a centrosymmetric crystal structure. Beyond to this, our approach gives direct access to the element- or site-resolved electric polarization. To demonstrate the capability of the approach, we consider several examples of the so-called type II multiferroics, for which the magneto-electric effect is observed either as a consequence of an applied magnetic field (we use Cr$_2$O$_3$ as a prototype), or as a result of a phase transition to a spin-spiral magnetic state, as for instance in MnI$_2$, CuCrO$_2$ and AgCrO$_2$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_01615 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electric polarization driven by non-collinear spin alignment investigated by first principles calculations Mankovsky, Sergiy Polesya, Svitlana Minar, Jan Ebert, Hubert Materials Science We present an approach for first principles investigations on the spin driven electric polarization in type II multiferroics. We propose a parametrization of the polarization with the parameters calculated using the Korringa-Kohn-Rostoker Green function (KKR-GF) formalism. Within this approach the induced electric polarization of a unit cell is represented in terms of three-site parameters. Those antisymmetric with respect to spin permutation are seen as an ab-initio based counter-part to the phenomenological parameters used within the inverse-Dzyaloshinskii-Moriya-interaction (DMI) model. Due to their relativistic origin, these parameters are responsible for the electric polarization induced in the presence of a non-collinear spin alignment in materials with a centrosymmetric crystal structure. Beyond to this, our approach gives direct access to the element- or site-resolved electric polarization. To demonstrate the capability of the approach, we consider several examples of the so-called type II multiferroics, for which the magneto-electric effect is observed either as a consequence of an applied magnetic field (we use Cr$_2$O$_3$ as a prototype), or as a result of a phase transition to a spin-spiral magnetic state, as for instance in MnI$_2$, CuCrO$_2$ and AgCrO$_2$. |
| title | Electric polarization driven by non-collinear spin alignment investigated by first principles calculations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.01615 |