材料科学
Layered van der Waals (vdW) magnetic semiconductors open a new avenue for exploring intertwined excitonic and magnetic phenomena. Here, we investigate this interplay in the vdW MnPS3 antiferromagnet, uncovering an exceptionally long exciton…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal fluctuations, finite--temperature methods often suffer from…
Chiral two-dimensional (2D) halide perovskites are formed by embedding chiral organic cations in a perovskite crystal structure. The chirality arises from distortions of the 2D metal halide layers induced by the packing of these organic…
The synthesis of hexazine N_{6} ring is another milestone in nitrogen chemistry after that of aromatic [N_{5}]^{-} anion. However, due to the diversity of carried charges, realizing compounds entirely composed of aromatic hexazine N_{6}…
Phonons in chiral crystal structures can be circularly polarized, making them chiral. Chiral phonons carry angular momentum, which is observable in heat currents, and, via coupling to electron spin, in spin currents. Two-dimensional (2D)…
With the use of chiral organic cations in two-dimensional metal halide perovskites, chirality can be induced in the metal halide layers, which results in semiconductors with intriguing chiral optical and spin-selective transport properties.…
Magnetic topological materials with coexisting magnetism and non-trivial band structures exhibit many novel quantum phenomena, including the quantum anomalous Hall effect, the axion insulator state, and the Weyl semimetal phase. As a…
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the…
The commercialization of perovskite solar cells is hindered by the poor long-term stability of the metal halide perovskite (MHP) light absorbing layer. Solution processing, the common fabrication method for MHPs, produces polycrystalline…
In theory, there exist two extreme forms of substances: pure form and single-molecule mixture form. Single-molecule mixture form contains a mixture of molecules that have molecularly different structures. This elusive form has not yet been…
The mechanical scaling laws of dealloyed nanoporous metals depart from classical Gibson-Ashby predictions for open-cell foams due to a decreased connectivity in their solid network. However, these scaling relations have been established…
The momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations, these derivatives are obtained via Wannier…
Ni-doped Cd1-xMnxS (x=0.4) thin films were prepared via a cost-effective chemical bath deposition (CBD) method to investigate their suitability for optoelectronic applications. Incorporation of a secondary transition metal such as Ni is…
Elastic wave dispersion is studied in an octet truss lattice and compared with a designed rib lattice known to exhibit strong Cosserat elastic effects. Dispersion entails variation of wave speed with frequency. The phenomenon is…
The magnetic excitation spectrum of itinerant magnets exhibits rich and complex spectral features that often complicate interpretation of the underlying physics. For perturbations in the long wavelength limit, one obtains a well defined…
We present molecular dynamics simulations of shallow Al implantation in 4H-SiC to clarify how implantation temperature and dose control defect evolution and dopant activation during early annealing. Using the Gao-Weber potential together…
Space charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and ionic conductivity in oxide ceramics.…
Understanding the dynamical evolution of large-scale moir\'e systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow, integrating DeePMD and DeepH…
Tantalum is a promising platform for superconducting quantum circuits, yet coherence times remain limited by dielectric losses from interfacial two-level systems (TLS), exacerbated by native oxide regrowth. Here, we implement molecular…