Materials Science
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…
Ga$_2$O$_3$/SiC heterointegration is attractive for ultra-wide-bandgap power electronics, but interfacial thermal boundary conductance (TBC) remains a major heat-removal bottleneck. Direct experimental access to intrinsic atomistic…
The stoichiometric antiferromagnetic insulator EuTiO$_3$ is proximate to a ferroelectric phase. Whereas cation substitution has been used as a tuning parameter to introduce charge carriers and manipulate the magnetism, the effects of…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
Moire superlattices formed by stacking atomically thin two-dimensional materials with a relative twist angle have emerged as a versatile platform for engineering quantum electronic, optical, and ferroic properties. Computational modelling…
The current work has investigated the effect of co-doping 3Y-Zirconia (3YSZ) with Sc, Mg and Y by wet infiltration. Pre-sintered discs of 3YSZ were immersed in diluted nitric acid solutions containing Sc, Mg or Y, and combinations of the…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
Spin splitting underpins a vast range of spin-dependent phenomena. Traditionally, two primary mechanisms generate such splitting: relativistic spin-orbit coupling (SOC) and nonrelativistic magnetic exchange coupling (MEC). Governed by…
Negative Gaussian curvature provides an unusual route for designing electronic structure in extended sp2 carbon networks. Here I report ab initio density-functional calculations on the D-type carbon schwarzite C136, focusing on the response…
Atomic force nanolithography provides a precise method for sculpting magnetic thin films, enabling controlled engineering of magnetic anisotropy in soft ferromagnets at the microscale. We demonstrate that nanoscale groove arrays patterned…
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential applications of density functional theory in materials…
In rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas-surface momentum exchange, making surface structure and chemistry key design knobs. Using molecular dynamics simulations,…