arXiv subjects

Ida C. Skogvoll

Publications and source records attributed to Ida C. Skogvoll.

4 recordsLinked to original sources

arXiv2026

Machine-learning-guided exploration of domain walls in the hybrid improper ferroelectric Ca3Ti2O7

Ruddlesden-Popper phases are highly tunable and naturally layered structures, in which polarization can arise via a hybrid improper ferroelectric mechanism. This enables a complex domain wall (DW) structure where multiple order parameters, like octahedral rotations, polar distortions and strain, interact. In this work, we explore the rich set of DW structures in prototypical Ca3Ti2O7, mapping out the DWs in the {100}, {110} and {001} pseudo-tetragonal planes using group theory and machine-learned interatomic potentials (MLIPs). The trained potential reproduces the density functional theory (DFT) order parameter and polarization profiles for all wall types and orientations considered. A charge-aware training framework combined with reference Born effective charges reduces the prediction errors for the DW formation energies by 70%, revealing the importance of including long-range electrostatics to model symmetry-broken interfaces. Finally, the MLIP is used to identify minimum energy pathways at the atomic scale with nearly the precision of DFT calculations, revealing a low-energy antipolar configuration for polarization switching.

cond-mat.mtrl-sci↗

arXiv2025

Local indirect magnetoelectric coupling at twin walls in CaMnO$_3$

Ferroelastic twin walls in centrosymmetric perovskites can host emergent polar and magnetic properties forbidden in the bulk. We use density functional theory calculations to study the geometry and magnetic properties of ferroelastic domain walls in orthorhombic CaMnO$_3$, which belongs to the most common perovskite space group, $Pnma$. At the wall, the inherent inversion symmetry-breaking induces local polar distortions dependent on the wall geometry, which couple to the magnetic order through the octahedral distortions. Noncollinear calculations reveal enhanced out-of-plane magnetic moments on the Mn atoms and a local, finite magnetization confined to the wall. Strain fields across twin walls thus give rise to coexistence of polarization and magnetization as well as magnetoelectric response that is absent and symmetry-forbidden in bulk CaMnO$_3$. We propose that magnetoelectric coupling and coexisting polarization and magnetization can emerge at twin walls in bulk centrosymmetric antiferromagnets.

cond-mat.mtrl-sci↗

arXiv2025

Finite-Temperature Ferroelectric Phase Transitions from Machine-Learned Force Fields

Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature calculations with near-first-principles accuracy. Here we use MLFFs, generated using on-the-fly training, to investigate structural phase transitions in four of the most well-studied ferroelectric oxides; BaTiO$_3$, PbTiO$_3$, LiNbO$_3$ and BiFeO$_3$. Only using the 0 K ground state structure as input for the training, the resulting MLFFs can qualitatively predict all the main structural phases and phase transitions, while the quantitative results are sensitive to the choice of exchange correlation functional with PBEsol found to be more robust than LDA and r$^2$SCAN. MD simulations also reproduce the experimentally observed order-disorder character of Ti displacements in BaTiO$_3$, the abrupt first order transitions of BiFeO$_3$ and PbTiO$_3$, and the mixed order-disorder and displacive character of the ferroelectric transition in LiNbO$_3$. Finally, we discuss the potential and limitations of using MLFFs for simulating ferroelectric phase transitions.

cond-mat.mtrl-sci↗

arXiv2021

Tunable anisotropic quantum Rabi model via a magnon--spin-qubit ensemble

The ongoing rapid progress towards quantum technologies relies on new hybrid platforms optimized for specific quantum computation and communication tasks, and researchers are striving to achieve such platforms. We study theoretically a spin qubit exchange-coupled to an anisotropic ferromagnet that hosts magnons with a controllable degree of intrinsic squeezing. We find this system to physically realize the quantum Rabi model from the isotropic to the Jaynes-Cummings limit with coupling strengths that can reach the deep-strong regime. We demonstrate that the composite nature of the squeezed magnon enables concurrent excitation of three spin qubits coupled to the same magnet. Thus, three-qubit Greenberger-Horne-Zeilinger and related states needed for implementing Shor's quantum error-correction code can be robustly generated. Our analysis highlights some unique advantages offered by this hybrid platform, and we hope that it will motivate corresponding experimental efforts.

quant-ph↗