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Electric polarization driven by noncollinear spin alignment investigated by first principles calculations

Sergiy Mankovsky1,2,*, Svitlana Polesya2, Jan Minar3, Hongbin Zhang1, and Hubert Ebert2

  • *Contact author: mankovsky@tmm.tu-darmstadt.de
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Phys. Rev. B 114, 144420 – Published 21 September, 2026

DOI: https://doi.org/10.1103/9fs1-5gxq

Abstract

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's 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 counterpart 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 noncollinear spin alignment in materials with a centrosymmetric crystal structure. Beyond 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 magnetoelectric effect is observed either as a consequence of an applied magnetic field (we use Cr2O3 as a prototype), or as a result of a phase transition to a spin-spiral magnetic state, as for instance in MnI2, CuCrO2, and AgCrO2.

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Phys. Rev. B 114, 144420– Published 21 September, 2026
  • Received 5 December 2025
  • Accepted 18 August 2026
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