材料科学
The identification and classification of different magnetic states are essential for understanding the complex behavior of magnetic systems. Traditional approaches that rely on handcrafted features or manual inspection often fall short,…
The observation of strong and tunable spin-orbit interaction (SOI) in surface conducting diamond opens up a new avenue for building diamond-based spintronics. Herein we provide a comprehensive method to analyze the magnetotransport behavior…
Biphenylene network (BPN) is a 2D carbon allotrope that exhibits promising potential for applications. In this work, we systematically investigated the adsorption characteristics of Fe atoms on monolayer and bilayer BPN. Structural…
Pleochroism is a type of optical anisotropy in which the apparent color of a material varies depending on the polarization and propagation direction of incident light. The oxychloride compound Ca$_3$ReO$_5$Cl$_2$ has recently attracted…
Serpentinization of ultramafic rocks is a naturally occurring mineralogical process that can generate molecular hydrogen through the oxidation of ferrous iron during water-rock reaction. Although the resource potential is large, the natural…
We predict an antipolar instability in hexagonal LaN using first-principles density functional theory. Starting from a nonpolar hexagonal phase, we identify competing polar and antipolar zone-center phonon instabilities. Condensation of the…
This research paper investigates new and first insights into the magnetic and magnetocaloric properties of one-dimensional (1D) cobalt ferrite CoFe2O4 (CFO) nanofibers elaborated by sol gel based electrospinning technique, particularly…
Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…
High entropy oxides (HEOs) are a class of materials with vast compositional space and tunable properties, making them attractive for applications in thermoelectrics, magnetism, ionic conduction, and beyond. However, their metastable nature…
Molecular spin qubits offer a versatile platform for quantum information processing due to their synthetic tunability and well-defined electronic structure. Here, a fitted-parameter-free computational framework combining density functional…
Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion corrections in density-functional theory (DFT), such as the…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
Transmission Kikuchi diffraction in the scanning electron microscope has gained popularity as a materials characterization technique for its high throughput and nanometer-level spatial resolution. While conventional diffraction pattern…
Quantum materials can harbour hidden phases whose microscopic structures differ from conventional ordered states while reproducing their macroscopic signatures, making them easy to miss. Strontium titanate is a longstanding puzzle of this…
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals (NAOs), as implemented in the LibRPA software package. Our…
Recent studies on altermagnets have focused considerable attention on nonrelativistic effects that persist in the absence of spin-orbit coupling (SOC). As a result, the relative importance of various phenomena in altermagnets has commonly…
Magnetic compensation in rare-earth iron garnets (REIGs) offers a unique setting for which competing sublattice moments can give rise to non-collinear (canted) magnetic configurations, in which the sublattice magnetizations are not aligned…
Real ferroelectric devices operate under mixed and distorted time-varying voltages, yet the standard nucleation-growth frameworks used to interpret ferroelectric switching - most notably the Kolmogorov-Avrami-Ishibashi (KAI) and…
The crystal lattice governs the emergent electronic, magnetic, and optical properties of quantum materials, making structural tuning through strain, pressure, or chemical substitution a key approach for discovering and controlling novel…
We introduce the concept of \emph{orbital altermagnetism}, a symmetry-protected magnetic order of pure orbital degrees of freedom. It is characterized with ordered anti-parallel orbital magnetic moments in real space but momentum-dependent…