Materials Science
Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals are distinguished by band crossings that extend along…
Uranium borides are promising candidate fuel forms for use in advanced nuclear reactors due to their high thermal conductivity and potential for dual use as both fuel and burnable absorber materials. In this work, uranium tetraboride…
ZrTe$_3$ is a prototypical quasi-one-dimensional compound undergoing a charge density wave transition via a very sharp Kohn anomaly in phonon momentum space. While Fermi surface geometry has long been considered the primary driver of the…
Strain and domain engineering offer powerful routes to control phase and domain stability in ferroelectric thin films. While most studies have focused on (100)-oriented growth, the impact of lower-symmetry orientations remains…
X-ray absorption spectroscopy and X-ray magnetic circular dichroism have long served as indispensable tools for probing the electronic and magnetic properties of transition-metal compounds with elemental selectivity. In recent years, the…
Using quasi-simultaneous synchrotron X-ray diffraction and tomography techniques, we have studied in-situ and in real-time the nucleation and co-growth dynamics of the peritectic structures in an Al-Mn alloy during solidification. We…
The dynamics of disordered nuclear spin ensembles are the subject of nuclear magnetic resonance studies. Due to the through-space long-range dipolar interaction generically many spins are involved in the time evolution, so that exact brute…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
Deep learning potentials for complex many-body systems often face challenges of insufficient accuracy and a lack of physical realism. This paper proposes an "Observable-Constrained Variational Framework" (OCVF), a general top-down…
While diffusion models are attracting increasing attention for the design of novel materials, their ability to generate low-energy structures in unexplored chemical spaces has not been systematically assessed. Here, we evaluate the…
LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical…
Magnetic topological semimetals often exhibit unusual electronic and thermal transport due to nontrivial bulk band crossings, enabling simultaneous realization of large anomalous Hall and Nernst conductivities ($\sigma_{xy}$ and…
The electrical response of a material when illuminated with light is a key to many optoelectronic device applications. This so-called photoresponse typically has a non-uniform spatial distribution through the active device area, and the…
So far, the striking sign reversal in the near-ambient slope of the gap temperature dependence of colloidal CsPbCl3 perovskite nanocrystals (NCs) compared to its Br counterpart, remains unresolved. Pure bromide NCs exhibit a linear gap…
We formulate a polynomial GCD certificate for exact flat bands in finite-range periodic tight-binding Hamiltonians. Writing the characteristic polynomial of the Bloch Hamiltonian as a Laurent polynomial \(…
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
Hydrogenated nanodiamonds may show a "transmission window" in infra-red spectra in the vicinity of diamond Raman frequency. This phenomenon is a manifestation of resonance coupling of incident photons with continuum states (Fano resonance).…
Strain has emerged as a promising approach for tuning electrocatalytic properties, yet its role in sputter-deposited thin films remains poorly understood. In this work, magnetron-sputtered platinum (Pt) thin films with different stress…
Two-dimensional honeycomb lattice ferromagnet chromium tri-iodide (CrI$_3$) has attracted tremendous interest because it retains ferromagnetism down to the monolayer limit and hosts intriguing topological magnons. As a prototypical van der…
Non-collinear antiferromagnets are a class of spin-polarized antiferromagnets in which chiral spin textures give rise to Berry-curvature-driven phenomena, such as the anomalous Hall effect (AHE), without net magnetization. We investigate…