材料科学
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,…
Lattice-matched GaP layers without extended defects can be grown on Si(001) substrate via a two-step growth procedure, consisting of low-temperature nucleation followed by high-temperature overgrowth. A transient reflectivity experiment on…
Solid state spin photon interfaces operating in the near telecom and telecom bands are a key resource for long distance quantum communication and scalable quantum networks. However, their optical transitions often suffer from spectral…
Van der Waals (vdW) p-n heterojunctions are important building blocks for advanced electronics and optoelectronics, in which high-quality heterojunctions essentially determine device performances or functionalities. Creating tunable…
Magnetic monopoles, hypothetical particles behaving as isolated magnetic charges, have long been predicted by theories beyond the standard model but remain elusive in experimental detection. Subsequently, Xiaoliang Qi et al. proposed that…
Altermagnetism is characterized by non-relativistic spin splitting and zero total magnetic moments. In this work, intrinsic antiferromagnetic half-metallic and topological phases were discovered within the ferrovalley states of sliding…
Altermagnets, a newly discovered class of materials, exhibit zero net magnetization while hosting spin-split electronic bands. However, monolayer altermagnets maintain degenerate band gaps at the high-symmetry X and Y points in the…
The extensive use of glyphosate in agriculture has raised environmental concerns due to its adverse effects on plants, animals, microorganisms, and humans. This study investigates the interactions between ionized glyphosate and…
Charge density waves (CDWs) are collective electronic states that can reshape and melt, even while confined within a rigid atomic crystal. In two dimensions, melting is predicted to be distinct, proceeding through partially ordered nematic…