Materials Science
Altermagnetism, a recently identified magnetic phase that combines vanishing net magnetization with momentum-dependent spin splitting, challenges the conventional dichotomy between ferromagnets and antiferromagnets. While several candidate…
The magnetocaloric effect in the quantum dipolar magnet Yb$_3$Ga$_5$O$_{12}$ is studied both for pure material and with non-magnetic substitution: (Yb$_{1-x}$Y$_x$)$_3$Ga$_5$O$_{12}$. Magnetization measurements have been performed on a…
We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed…
The ultrawide-bandgap semiconductor $\beta$-Ga2O3 holds exceptional promise for next-generation power electronics and deep-ultraviolet optoelectronics, yet its widespread application is hindered by the lack of cost-effective, high-quality…
We report Raman optical activity in pyrite FeS$_2$, which hosts an electric toroidal octupolar symmetry. A clear and reproducible sign reversal of the circular intensity difference is observed between neighboring $\{111\}$ faces under…
Self-driving laboratories (SDLs), by combining automation with machine learning-guided experiment selection, have the potential to transform experimental materials science. To date, most SDLs have been optimisation-driven, designed to…
This study demonstrates that thermal-evaporated SAM (eSAM) films, particularly in a thick configuration, spontaneously adopt a heterogeneous molecular orientation, forming a vertical-to-horizontal gradient in molecular packing. This unique…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
Garnet-type Li$_{6.25}$Al$_{0.25}$La$_3$Zr$_2$O$_{12}$ (Al-LLZO) solid electrolytes are promising for all-solid-state batteries but are limited by interfacial resistance. In this work, dense and graded tri-layer Al-LLZO electrolytes were…
Strain soliton networks strongly influence the structural and electronic properties of heterodeformed bilayer systems, yet their design remains challenging due to the high dimensionality of heterodeformation space and the absence of a…
The chemical and structural flexibility of hybrid organic-inorganic metal halide perovskites (HOIPs) provides an ideal platform for engineering not only their well-studied optical properties, but also their magnetic ones. In this review we…
We investigate the evolution of Anomalous Hall Conductivity (AHC) in a coplanar and collinear antiferromagnetic system with varying spin canting angles. A tight-binding model based on three t2g-orbitals in a body-centered tetragonal lattice…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We report the first plasma atomic layer etching (ALE) process for diamond using a cyclic plasma sequence composed of two separated steps: oxygen surface modification and krypton ion removal. The process is implemented in an inductively…
We present a unified theoretical and computational framework that bridges mathematical quasiperiodicity with classical crystallographic models. Based on a rigorous cut-and-projection construction, the proposed proximal coincidence point set…
High entropy alloys (HEAs) are multi-principal-element alloys designed for tailorable mechanical performance and have been attracting significant engineering interest, yet their fundamental behaviour under extreme dynamic conditions, such…
The Time Autocorrelation of Auxiliary Wave (TACAW) method has established a framework for modeling angle-resolved electron energy loss spectroscopy (EELS) of phonons and magnons by deriving scattering intensities from the time…
Hematite (alpha-Fe2O3) is a prototypical room temperature antiferromagnet whose time-reversal-odd magnetic structure has recently attracted renewed attention. While such magnetic symmetry can be characterized in terms of higher-order…
Single crystals of LaNiSb$_3$ were grown using the Sn flux method. Structural characterization confirms that LaNiSb$_3$ crystallizes in the orthorhombic $Pbcm$ space group with lattice parameters $a = 13.0970(2)\,\mathrm{\AA}$, $b =…
Understanding the evolution of dislocation structures during plastic deformation is critical for predicting the mechanical performance of metallic materials. In this work, we applied in situ scanning electron microscopy/electron backscatter…