arXiv subjects

M. J. Swamynadhan

Publications and source records attributed to M. J. Swamynadhan.

3 recordsLinked to original sources

arXiv2026

Design Rules and Discovery of Face-Sharing Hexagonal Perovskites

Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of oxides and sulfides. By mapping structural preferences across a phase-space defined by an electronegativity-corrected tolerance factor and the Shannon radius of the A-site cations, we identify distinct thresholds that separate hexagonal phases from competing cubic polymorphs having corner-sharing octahedral connectivity. Our analysis reveals that sulfides differ significantly from oxides due to the increased covalency of the transition metal-sulfur bonds, which enables broader compositional flexibility. Applying these principles, we predict a set of thermodynamically formable ABO3 and ABS3 compounds that are likely to adopt face-sharing octahedral connectivity. These findings establish a predictive framework for designing hexagonal perovskites, highlighting sulfides as promising candidates for obtaining quasi-one-dimensional materials having transition-metal cations for novel ferroic phenomena.

cond-mat.mtrl-sci↗

arXiv2025

Emergent Atomic Scale Polarisation Vortices in BaTiS3

Topological defects, such as vortices and skyrmions in magnetic and dipolar systems, can give rise to properties that are not observed in typical magnets and dielectrics. Here, we report the discovery of long-range ordered periodic dipole arrays of atomic-scale vortices and antivortices in the unconventional charge-density-wave (CDW) phase of BaTiS3, a quasi-1D chalcogenide. Synchrotron X-ray diffraction (XRD) reveals the presence of a multi-q ordering in BaTiS3 that confines vortex-vortex-antivortex polarisation triplets to the a-b plane with alternating handedness along the c-axis. The multi-q displacive distortions are characterised by three distinctive off-centre TiS6 configurations, whose ratios are independently confirmed by 47/49Ti solid-state nuclear magnetic resonance (SSNMR). Using first-principles calculations and phenomenological modelling, we show that the dipolar vortex unit cell in BaTiS3 arises from the coupling between multiple lattice instabilities arising from flat, soft phonon bands. This mechanism contrasts with classical dipolar textures in ferroelectric heterostructures that emerge from the competition between electrostatic and strain energies. The observation of dipolar vortices in BaTiS3 brings the ultimate scaling limit for real-space dipolar topological structures down to about a nanometre and unveils the intimate connection between crystal symmetry and real-space topology. Our work sets up zero-filling semiconducting materials with competing structural instabilities as a playground for realising and understanding quantum polarisation topologies.

cond-mat.mtrl-sci↗

arXiv2024

Engineering strong magnetoelectricity using a hexagonal 2D material on electron-doped hexagonal LuFeO$_3$

Cubic perovskite-structure ABO$_3$ and A$_{1-x}$A$^{\prime}$$_x$BO$_3$-type oxides have been investigated extensively while their hexagonal-structure versions have received minimal attention, even though they are multiferroic and can form heterostructures with the manifold hexagonal two-dimensional materials. Hexagonal ferrites of the form RFeO$_3$, where R is yttrium or a rare-earth element such as Lu, Yb, etc., feature coupled ferroelectricity (FE) and weak-ferromagnetism (wFM), exhibiting linear magnetoelectricity. Their only drawback is weak ferromagnetism. In this paper, we employ density-functional-theory (DFT) calculations on hexagonal LuFeO$_3$ ($h$-LFO), targeting its magnetic ordering by electron doping,anticipating spin-disproportionation of the Fe sublattices. Indeed, we show that spin-disproportionation in heavily-electron-doped versions Lu$_{1-x}$Hf$_x$FeO$_3$ ($h$-LHFO), especially for x=1/3 and 1/2, leads to robust out-of-plane collinear ferrimagnetism that is stable at room temperature. Furthermore, the robust ferroelectricity of $h$-LFO persists via a Jahn-Teller metal-to-insulator transition. Finally, we construct a $h$-LHFO/$h$-2D heterostructure, where $h$-2D stands for the FE/FM monolayer MnSTe, and demonstrate strong magnetoelectric coupling, namely manipulation of magnetic skyrmions in MnSTe by an external electric field through the $h$-LHFO polarization, opening up a new realm for magnetoelectric applications.

cond-mat.mtrl-sci↗