材料科学
Temperature plays a crucial role in solid-state materials synthesis, but there is currently no mechanistic theory to explain or predict which temperature is best to conduct a solid-state reaction. Reactions between powder precursors are…
Density functional theory (DFT) predicts cathode voltages accurately but does not scale to the combinatorial chemical spaces of modern materials databases, while pure machine-learning surrogates are fast but cannot guarantee thermodynamic…
Understanding phonon-mediated heat transport in structurally complex materials remains a central challenge for next-generation electronic and nanomechanical devices, where grain boundaries and interfacial disorder strongly limit thermal…
We formulate a symmetry-based hierarchy of strain-derived conjugate fields for ferroaxial order, and demonstrate strain-selected ferroaxial domain control using first-principles calculations. Since ferroaxial order is even under both…
Kelvin probe force microscopy (KPFM) probes local surface-potential variations through the electrostatic force between a conductive tip and a surface, which depends on the potential difference and the tip-surface capacitance gradient (CG).…
Heterodyne Kelvin probe force microscopy (He-KPFM) enables high-sensitivity electrostatic measurements by converting a bias-modulated interaction into a resonant response at a higher cantilever eigenmode. While the "direct" heterodyne…
We use molecular dynamics simulations to directly compute the effective diffusivity of hydrogen gas atoms in homogeneous distributions of monovacancies in tungsten and vanadium, and voids in tungsten. Rather than fitting the results to an…
The characteristics of graphene-metal interfaces play a decisive role in their electronic, optoelectronic, and mechanical applications. Properties such as charge transfer across the interface become particularly significant in the presence…
The extension of moire physics to complex oxides offers new ways to manipulate electronic states, but the large oxide moire supercells make systematic first-principles calculations demanding. Here, we combine density functional theory with…
Magnetic van der Waals materials have mainly been investigated in their bulk form or as few-layers flakes. Due to the challenges in producing atomically thin films, only a few have been isolated as monolayers, which typically exhibit…
In this publication, we study the influence of strain and alloying on the mean inner potential (MIP) using density functional theory (DFT) within an augmented plane waves plus local orbitals basis set. Two major effects have been identified…
Under quasi-static conditions, ferrimagnetic DyCo$_5$ thin films exhibit a thermally induced spin-reorientation transition, in which the equilibrium magnetization changes from an out-of-plane to an in-plane orientation, mostly as a result…
The piezoelectric coefficient is a third-rank tensor connecting the strain or stress with the electric field or polarization, whereas the electrostriction coefficient is a fourth-rank tensor relating the strain to the square of electric…
We present an efficient implementation of the Bethe--Salpeter equation (BSE) based on numerical atomic orbitals (NAOs) and norm-conserving pseudopotentials within the ABACUS+LibRPA framework. By exploiting the localized…
Automated experimentation is moving from closed-loop optimization toward open decision-making, where human or AI planners must forecast the consequences of candidate actions before executing them. Such forecasts require a model of both…
Three groups of 32 ultrahigh-entropy compositionally complex ceramics (CCCs) containing 16-19 components were synthesized and characterized. The first group of 15 CCCs forms single ultrahigh-entropy fluorite or pyrochlore phases in 12…
Manipulating coexisting multi-space topological states within a single material is a critical frontier for low-power spintronic applications, for which perpendicular electric-field gating offers a highly precise tuning mechanism. Using…
Accumulative polarization switching driven by sequential sub-coercive electric-field pulses offers a promising route toward low-power ferroelectric memories and neuromorphic devices. However, the kinetic regimes governing this…
We investigate the influence of Co intercalation and altermagnetic order on the lattice dynamics of the layered compound Co$_{1/4}$NbSe$_2$. Polarization-resolved Raman spectroscopy, supported by density-functional theory, enables…
Within the tight binding framework of graphenes {\pi} electron nearest neighbors, the Tan Bo model parametrizes transition energies t(dr) based on bond lengths and angles via the Mobius transformation combined with exponential decay.…