材料科学
First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…
Nanoscale fabrication inevitably produces local stochasticity that is commonly treated as a defect, but can instead be harnessed as a material resource for information security. Here we report a chiroptical platform for ternary entropy…
We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…
We report N-polar AlN-based high-electron mobility transistors (HEMTs) with a GaN channel thickness of 5.2 nm on N-polar AlN on sapphire. The threshold voltage is around -2.4 to -3.0 V with saturation currents over 240 mA/mm and on/off…
Recent theoretical and experimental advances in quantum ferroelectrics suggest that ferroelectricity can also emerge in non-polar space group, highlighting the limitations of conventional polar space group criteria in identifying…
Two-dimensional (2D) van der Waals (vdW) multiferroics offer an attractive platform for four-state nonvolatile memory by combining switchable ferroelectric polarization and magnetization within a single material system. However, their…
We report the carrier density dependence of the magnetotransport property in the correlated Dirac semimetal CaIrO$_3$. In the dilute carrier density region ($n_{\rm H}$ $\sim 2.2 \times 10^{16} \,$$\rm{cm}^{-3}$) at $2 \, \mathrm{K}$, the…
The identification of constitutive laws is ubiquitous in engineering: in modeling of materials where experimental data are fitted to mathematical models or learning surrogate models to beat the FE\textsuperscript{2} computational cost of…
As photovoltaics (PVs) scale from one to multiple terawatts over the next decade, ensuring sustainable deployment is urgently required. Crystalline silicon (c-Si) PVs, the current industry standard, will generate an estimated 160 million…
Twisted moir\'e superlattices hosting topological flat bands provide a platform to explore the interplay between topology and correlations. Here we investigate topological band structures in $\Gamma$-valley moir\'e systems based on…
Neutron diffraction (ND) is an indispensable technique for determining atomic positions (especially light elements) and thus serves as a critical probe for revealing microscopic structures in materials science. However, traditional Rietveld…
We investigate the photoinduced shift of the ferromagnetic resonance (FMR) frequency in magnets caused by the inverse Cotton-Mouton effect (ICME) under linearly polarized light. Using a Lagrangian description of magnetization dynamics, we…
Control over crystallographic orientation in metal-organic framework (MOF) thin films is crucial for exploiting their anisotropic properties in sensing, catalysis, and separation. Achieving reproducible, highly oriented films remains…
Convective instabilities in the semi-solid mushy zone can trigger channel formation that leads to defects known as freckles, channel segregates and A-type segregates. In the present work, Flemings' model is used to determine conditions for…
Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical application to organic optoelectronics,…
N-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstrated that variations in their bonding, topology, and…
We report a comprehensive investigation of the pressure effects on the magnetotransport properties of the topological material ZrTe5 within 1 to 8 GPa pressure range. With increasing pressure, the characteristic peak (Tp) in its electrical…
Ultrafast spin dynamics in a magnetically compensated rare earth iron garnet film driven by femtosecond optical pulses through the inverse Faraday effect is theoretically investigated. Numerical simulations based on the equations of motion…
The theoretical identification of crystalline topological materials has enjoyed sustained success in simplified materials models, often by singling out discrete symmetry operations protecting the topological phase. When band structure…
The effects of inter-defect interaction and impurity disorder on defect thermodynamics, local ion coordination, and oxidation in acceptor-doped wide-gap ABO3 perovskites are explored using the developed statistical theory and Monte Carlo…