Materials Science
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
To improve transistor density and electronic performance, next-generation semiconductor devices are adopting three-dimensional architectures and feature sizes down to the few-nm regime, which require atomic-scale metrology to identify and…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
We present a systematic investigation of native point defects and oxygen impurities in GaAs using hybrid functional calculations. Defects are characterized by their structural, electronic, and optical properties. Under thermodynamic…
TiSe$_2$ has long been considered one of the best candidate materials to host the elusive excitonic insulator (EI) phase. However, a finite coupling to the lattice can generically be expected, while a lack of "smoking-gun" signatures for…
Moir{\'e} heterostructures, created by stacking two-dimensional (2D) materials together with a finite lattice mismatch or rotational twist, represent a new frontier of designer quantum materials. Typically, however, this requires the…
Altermagnets constitute a new class of magnetic materials that combine properties previously thought to be exclusive to either antiferromagnets or ferromagnets, and have unique properties of their own. In particular, a combination of…
Chromium ditelluride, CrTe$_2$, is an attractive candidate van der Waals material for hosting 2D magnetism. However, how the room-temperature ferromagnetism of the bulk evolves as the sample is thinned to the single-layer limit has proved…
This paper presents a theoretical investigation of electron-magnon scattering processes in the ultrafast demagnetization in itinerant ferromagnets. In the framework of a ferromagnetic model system, we compute the spin-dependent dynamics of…
We report the epitaxial stabilization of GdAuSb films and GdAuSb/LaAuSb superlattices via molecular beam epitaxy on (0001)-oriented Al$_{2}$O$_{3}$ substrates. GdAuSb crystallize in the Au-Au dimerized YPtAs structure type (space group…
Using infrared (IR) and Raman spectroscopies combined with high-resolution x-ray diffraction, we address several controversial aspects of altermagnetic $\alpha$-MnTe. We show that mechanical stress applied to crystals of this material…
The optical response of two-dimensional materials is often significantly impacted by excitonic effects due to the reduced screening of attractive Coulomb interactions in low-dimensional systems. Accurate modeling of exciton formation and…
Recent predictions of orders of magnitude larger orbital current effects compared to spin currents have attracted significant interest. However, the full potential of giant orbital currents remains to be fully harnessed, since so far, the…
While $\beta$-Ga$_2$O$_3$ is considered a promising wide bandgap semiconductor, the impact of ion-induced defect formation and anisotropic elasticity remains poorly understood. Here, we combine a simulation and experiment X-ray diffraction…
Hyperdoping, overcoming the solubility limit of dopants in a crystalline semiconductor, is a fertile method for the enhancement of the electrical, structural and optical devices' performances and for the exploration of exotic phases such as…
Photoemission orbital tomography (POT) is a powerful tool for investigating the orbitals and electronic band structure of oriented layers of organic molecules. In many cases, POT allows conclusions to be drawn regarding the geometric…
The figure of merit $\rho \lambda$ the product of resistivity and mean free path (MFP) evaluated from first-principles calculations, is widely adopted to screen promising interconnect metals with high electrical conductivity at ultranarrow…
Lattice vibrations carrying angular momentum, known as chiral phonons, have emerged as a promising route to control and understand complex material properties, yet their deterministic manipulation remains largely unexplored. Here we…
Identifying two-dimensional heterostructures with exceptional electronic and optical properties remains an active area of research in advanced optoelectronics. Here, we present a comprehensive first-principles investigation of the…
We propose a new classification of magnetic textures from the viewpoint of differential geometry. Magnetic textures are conventionally classified into collinear, coplanar, and noncoplanar magnets. These classes are typically characterized…