材料科学
LiGa$_5$O$_8$ in a spinel type structure has recently been claimed to be an unintentional p-type ultra-wide-band-gap oxide semiconductor. While previous computational work did not yet identify the origin of p-type doping and in fact…
We report a phenomenological theory for the kinetic arrest (KA) of a first-order phase transition, taking the Mott metal-insulator transition in $V_2O_3$ as a test case. By defining a order parameter $\phi$ related to the monoclinic…
The integration of high-thermal-conductivity diamond films onto silicon carbide (SiC) substrates offers a promising pathway for thermal management in high-power electronic devices. Here, we investigate the depth-dependent thermal…
Laser material processing has emerged as a versatile and indispensable tool in various industries, including manufacturing, healthcare, and materials science. However, the interaction of a lasers with surfaces is highly dependent on a large…
It has been assumed that hydrogen is negligibly incorporated into core-forming metals below $\sim$3 GPa, and therefore the presence of hydrogen in iron cores of small terrestrial bodies including the moon has not been considered. Here we…
Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding their use for air-sensitive materials. Here, we present A-Lab…
Strongly bound excitons dominate the optical response in many van der Waals semiconductors, yet distinguishing between the different microscopic processes governing exciton dissociation remains challenging. Using time- and angle-resolved…
In this study, surface-enhanced Raman scattering (SERS) and density functional theory (DFT) calculations were combined to investigate the SERS spectra of Ln-citrate complexes (Ln: Tb, Dy, Ho, Er, Tm, Yb, and Lu) under 488 and 532 nm…
Halide perovskites are promising optoelectronic materials, but their time-dependent permanent deformation under illumination (i.e., photo-creep) is poorly understood, limiting their mechanical stability. Here we report wavelength-dependent…
The study of magnetism in transition metals is a cornerstone in understanding complex electronic and magnetic interactions in condensed matter systems. Among transition metal elements, body-centered cubic (bcc) chromium stands out because…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_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.…