Materials Science
Chiral charge density waves (CDWs) have attracted intense interest due to their exotic quantum properties, yet the microscopic origin of structural chirality emerging from correlated charge order remains elusive. Here, we reveal that the…
We present a machine learning (ML) method for efficient computation of vibrational thermal expectation values of physical properties from first principles. Our approach is based on the non-perturbative frozen phonon formulation in which…
This study proposes a modification to the yield condition that addresses the mathematical constraints inherent in the Directional Distortional Hardening models developed by Feigenbaum and Dafalias. The modified model resolves both the…
The shock initiation of energetic materials is mediated by the localization of mechanical energy into hotspots. These originate through the interaction of the shock and material microstructure; the most potent hotspots are formed by the…
Transport measurements on thin films of the prototypical altermagnet MnTe have reported conflicting phenomena of anomalous Hall effects (AHE), including opposite signs and thickness-independent resistivity. Here we resolve these…
Chalcogenides-rich transition metal compounds host a rich landscape of emergent quantum phenomena that are intimately governed by their quasi-one-dimensional chemical-bonding frameworks and their response to external perturbations such as…
The coordination complexes of Yb(III) exhibit some of the longest spin coherence times among 4f compounds, making them a promising platform for molecular quantum technologies. While spin-phonon relaxation remains a limiting factor for…
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
In multiferroics, new physical responses and functionalities emerge when symmetry-distinct order parameters couple. This conventionally occurs when lattice and magnetic degrees of freedom order independently in a material. Here, we report…
As transistors continue to scale down, device reliability has become a critical concern. In order to accurately simulate defect-induced reliability degradation in MOSFET based logic, memory and power devices, we develop RASP (Reliability Ab…
Bio-cementation uses bacterially induced calcite to bind sand grains, offering a low-carbon approach to soil stabilization. However, the 3D morphology, orientation texture, and internal strain states of individual calcite bonds remain…
We performed time-resolved x-ray resonant magnetic reflectivity measurements on a laser-excited ferromagnetic Fe thin film to simultaneously probe the transient structural and magnetic depth profiles with nanometer spatial and femtosecond…
Vertical-cavity surface-emitting laser (VCSEL) structures emitting near 940 nm were grown by solid source molecular beam epitaxy (MBE) on Ge(001) substrates. The VCSEL MBE-growth was realized upon a virtual substrate composed of GaAs on Ge…
Coherent interactions between time-periodic electromagnetic fields and materials offer a powerful platform for engineering light-matter hybrid Floquet states with tailored functionalities. In particular, the ability to manipulate the…
The occurrence of ferroelectricity in inorganic germanium-based halide perovskites has provided an alternative to oxide counterparts. Using first-principles methods, we have studied CsGeX$_3$ materials with heterohalogen substitution at the…
Spin-orbit torque (SOT) enables efficient current-driven control of magnetization, offering a promising pathway toward low-power spintronic devices. However, the origin and propagation of both damping-like (DL) and field-like (FL) SOTs in…
The cold source field-effect transistor (CSFET) is promising for reducing power dissipation in integrated circuits by engineering the density of states at the injecting source. Existing CSFET designs utilizing Dirac-source metals or…
The structural, electronic, optical and transport properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite chalcogenides materials have been investigated using the Full Potential Linear Augmented Plane wave (FP-LAPW) within the density…
Thermal stability of silicene and thin silicon films is studied by molecular dynamics using two machine-learning potentials, SNAP and GAP. For SNAP potential, systems ranging from a single silicene layer to films of 36 layers are…
Grain growth (GG), driven by grain boundary (GB) migration, is a fundamental mechanism of microstructural evolution in polycrystalline materials. GB migration is frequently accompanied by a relative shear displacement of grains meeting at…