Materials Science
Altermagnets have zero net magnetization yet feature spin-split bands. Here, we investigate how slow lattice vibrations (phonons) influence both the intrinsic and externally induced spin polarizations in two-dimensional $d$-wave…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
Multiferroic domain walls in functional oxides exhibit properties distinct from the bulk and are increasingly exploited as active elements in nanoelectronic and photonic devices. Deterministic control of domain populations has typically…
Exciton-phonon interactions in transition metal dichalcogenides (TMD) are strong and lead to phenomena such as coherent phonon generation. When stacked and twisted, their properties can be tuned by the twisting angle. In experiments with…
The RPO4 orthophosphates (R = rare earth element) have recently attracted a wide interest due to the strong coupling between their electronic, orbital and structural ordering parameters resulting in a variety of functional properties.…
Polar metals, materials in which electric polarisation and metallicity coexist, are exceptionally rare because itinerant electrons screen long-range dipoles and favour centrosymmetric structures. Engineering polar textures in a conducting…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
Sensitive biomarker detection in physiological fluids is often limited by Debye screening, which suppresses electrostatic signals at sensor surfaces. Here we report a sensing approach based on flexoelectric resonance in silicon nanowire…
The bond-valence model is a standard way to estimate bond strengths in crystals, but its exponential dependence on bond length has lacked a derivation from a specific physical interaction. We show that this form emerges as the leading-order…
Ta$_{3}$N$_{5}$ is among the most intensively studied photoanode materials for solar-driven water oxidation, yet its performance often remains limited by short carrier lifetimes and defect mediated recombination. Although transient…
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
The mixed alkali or mixed mobile ion effect in glasses manifests itself by strong nonlinear variations of ionic transport properties upon mixing of different types of mobile ions. We develop a theory for this effect based on thermally…
Shallow nanoindentation enables mechanical characterization of thin films, individual phases and other volume-constrained materials, but measured hardness is often inflated by the indentation size effect (ISE), contact-area errors and…
We have developed a novel BEDT-TTF-based organic conductor, $\kappa$-(BEDT-TTF)$_2 m$-HOOCC$_6$H$_4$SO$_3$ ($\kappa$-$m$-SBA), and propose it as a candidate for altermagnet. Tight-binding band calculations of $\kappa$-$m$-SBA provide a…
We discuss modulation phasons as a possible source of unusual elastic behavior of five-layer modulated (10\,M) martensite of the Ni-Mn-Ga shape memory alloy. This material exhibits anomalous macroscopic shear compliance along specific…
We develop a coarse-grained theoretical description of the macroscopic emergent electric field generated by phonon-coupled lattice deformations in the breathing and rotational dynamics of a skyrmion lattice under microwave excitation. The…
MAX phases (M$_{n+1}$AX$_n$), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for synthesisable candidates. We employ CrystaLLM$-\pi$, a large language model fine-tuned on 6,179 double…
While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; automated pathways to resolve them are…
Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…