材料科学
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…
Carbon Atomic Wires (CAWs) are finite linear chains of sp-hybridized carbon atoms. Here the electrochemical reduction of CAWs in the form of polyynes (i.e. with alternated single-triple bonds) is reported. Upon applying a reducing potential…
Plasticity in body-centered cubic (BCC) nanocrystals is often associated with twin nucleation phenomena under extreme loading conditions. Here, we reveal unconventional twinning pathways that operate at the intersection of crystal…
The cubic Fe2-xMnxO3 is an intriguing material that has recently been investigated for various applications, including lithium-ion battery anodes, catalysts, energy storage media, humidity sensors, and photocatalysts. Despite its wide range…
Key aspects of the quantum oscillations and magnetoresistance in Weyl semimetals $AM$Te$_4$ ($A$=Nb,Ta, $M$=Rh, Ir) persist as open questions, obscuring the link between their topological electronic structure and practical implementations.…
In micromagnetic simulations, the constant magnitude of the magnetization can be derived from the continuity equation. Since the time evolution of the magnetization in the continuity equation is perpendicular to the plane determined by the…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…
Stacking multiple SiSiGe channels in advanced logic devices faces severe thermal budget accumulation, which degrades interfaces via Ge-Si interdiffusion and strain relaxation.This strategy lowers the Ge diffusion coefficient to 5.6-7% of…