Materials Science
The study of magnetism in transition metals is a cornerstone in understanding complex electronic and magnetic interactions in condensed matter systems. Among transition metal elements, body-centered cubic (bcc) chromium stands out because…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
Current deep neural networks (DNNs) used in materials modeling often lack explicit physical structure and clear analytical formulations tailored to material systems, which can limit their interpretability. In this work, we integrate…
In this work, we benchmark three leading Machine Learning (ML) frameworks-MODNet, CrabNet, and a random forest model based on Magpie feature-for predicting properties of battery electrode materials using the Materials Project Battery…
Two-dimensional (2D) kagome materials have become a hot research topic in the current scientific community due to their unique electronic structural properties, and the design of novel 2D kagome materials represents a significant…
Chalcogenide perovskites have emerged as promising absorber materials for next-generation photovoltaic devices, yet their experimental realization remains limited by competing phases, structural polymorphism, and synthetic challenges. Here,…
Understanding corrosion in liquid metal-cooled nuclear systems is essential in order be able to control it. While much literature exists detailing corrosion rates and mechanisms of structural materials in liquid metals, much still remains…
Superconducting resonators and qubits are limited by dielectric losses from surface oxides. Surface oxides are mitigated through various strategies such as the addition of a metal capping layer, surface passivation, and acid processing. In…
Elastodynamic cohesive-zone models for defects such as cracks or dislocations (such as the Geubelle-Rice model for cracks, or the Dynamic Peierls Equation for flat-core dislocations), feature the same stress-response convolution kernel in…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
Transition metal dichalcogenides (TMDs) enable magnetic property engineering via intercalation, but stoichiometry-structure-magnetism correlations remain poorly defined for Fe-intercalated $\mathrm{NbSe_2}$. Here, we report a systematic…
Recent reports of strong room-temperature photoluminescence in hexagonal diamond (2H) germanium stand in marked contrast to theoretical predictions of very weak band-edge optical transitions. Here we address radiative emission in 2H-Ge and…
Copper-graphene composite (CGC) conductors are widely considered as a potential alternative to pure copper (Cu). Yet, the effect of graphene (Gr) on the electrical conductivity of CGCs remains elusive, and their electrical performance is…
Electric control of magnetism at room temperature is crucial for developing next-generation, low-power spintronic devices. However, the intrinsic incompatibility between ferroelectricity and magnetism in crystal symmetry, along with the…
A constraint-modulated rate law for viscosity in glass-forming liquids is reported. The key assumption is that each configurational state is resolved independently under its current structural constraints, rather than as a point on a…
Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…
Intertwined orders refer to strongly coupled and mutually dependent orders that coexist in correlated electron systems, often underpinning key physical properties of the host materials. Among them, polar, chiral, and ferro-rotational orders…
Using the Zwanzig projection-operator formalism, we derive a causal two-point spatiotemporal kernel for heat conduction, defined microscopically as a space-resolved equilibrium heat-flux time-correlation function, that encodes temporal…
Hafnia-based ferroelectrics are revolutionizing the data storage industry and the field of ferroelectrics, with improved materials and devices being reported monthly. However, full understanding and control has not been reached yet and the…