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Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient,…
This paper provides a brief introduction to the phenomenological aspects of the polarization in ferrroelectric materials, and then an analysis of a few selected topics related to the modelling of ferroelectrics. The description of…
Exploration of new superconductors still relies on the experience and intuition of experts and is largely a process of experimental trial and error. In one study, only 3% of the candidate materials showed superconductivity. Here, we report…
Dielectric spectroscopy of $SrTiO_3$ single crystal over a broad range of microwave frequency using quasi $TE_{m,1,1}$ and quasi $TM_{m,1,1}$ modes reveals crystal asymmetry from typical measurement of $Q$-factor, transmission or frequency…
Polarization in ferroelectric domains arises from atomic-scale structural variations that govern macroscopic functionalities. The interfaces between these domains known as domain walls host distinct physical responses, making their…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…
Ferroelectric materials play a crucial role in a broad range of technologies due to their unique properties that are deeply connected to the pattern and behavior of their ferroelectric (FE) domains. Chief among them, barium titanate…
Rapid progress in aberration corrected electron microscopy necessitates development of robust methods for the identification of phases, ferroic variants, and other pertinent aspects of materials structure from imaging data. While…
Automotive engineering development increasingly relies on heterogeneous 3D data, including finite element (FE) models, body-in-white (BiW) representations, CAD geometry, and CFD meshes. At the same time, engineering teams face growing…
The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
We present results on the identification of phase transitions in ferrimagnetic GdFeCo alloys using machine learning. The approach for finding phase transitions in the system is based on the `learning by confusion' scheme, which allows one…
Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is…
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -> B2 phase transition driving its shape-memory behavior are…
"Hidden phases" are metastable collective states of matter that are typically not accessible on equilibrium phase diagrams. These phases can host exotic properties in otherwise conventional materials and hence may enable novel functionality…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
In the last ten years significant advances have been made in our understanding and ability to compute and predict properties of ferroelectrics and piezoelectrics using fundamental physics. Phase diagrams, electromechanical and elastic…