Materials Science
Hydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we establish nitrogen-doped graphdiyne…
Dirac-Weyl semimetals host both Dirac and Weyl fermions and the exploration of material candidates with tunable topological properties is essential to realize topological spintronic devices. In this work, we propose CaAgBi as a Dirac-Weyl…
This work explores the static and dynamic magnetic properties of weakly antiferromagnetically coupled Fe/Ti superlattices, emphasizing the link between magnetic behavior and structural characteristics. HRTEM and XRD analyses confirm…
Methane hydrate nucleation under nanoconfinement remains poorly understood due to the complex interplay between geometric restriction and molecular ordering. Here, we investigate the structural organization of water-methane systems confined…
Chiral crystals exhibit enantiomer-dependent transport phenomena that generate pure spin or orbital currents, while the handedness sensitivity of spin and orbital Hall conductivities (SHC/OHC) remains insufficiently understood. Using…
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…
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…