材料科学
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
Magneto-optical materials are indispensable across modern physics, serving as the foundation for precision magnetic sensing, nonreciprocal photonics, and optical isolation technologies. The continual pursuit of materials with high Verdet…
Altermagnetism -a magnetic state characterized by spin-polarized electronic bands at zero net magnetization- offers a promising route for next-generation spintronic devices. In two-dimensional (2D) magnets, twist engineering enables its…
Magnetism-driven nonrelativistic spin splitting (NRSS) provides a pathway toward efficient, spin-orbit-free spintronics. In centrosymmetric two-dimensional antiferromagnets, spin-polarized transport is symmetry-forbidden due to the combined…
Defects in semiconductors acting as optically active spin qubits are intriguing objects of fundamental study and future technological developments. These defect-based color centers are of particular interest for detection and response to…
Here, we investigate phonon mode- and electron band-selective electron-phonon couplings in centrosymmetric 1T$'$-MoTe$_2$ using time- and angle-resolved photoemission spectroscopy combined with frequency-domain analysis. Femtosecond…
Raman spectroscopy stands as a cornerstone technique for probing collective excitations and emergent quantum phases in solids. While polarization-resolved Raman scattering has been widely used to extract symmetry information of eigenmodes,…
Machine learned interatomic potentials (MLIPs) have emerged as powerful tools for molecular dynamics (MD) simulations with their competitive accuracy and computational efficiency. However, MLIPs are often observed to exhibit un-physical…
We investigate the spectral and transport properties of an atomic chain of red phosphorus. We reveal the separation of flat-band states from the rest of the system and calculate its energy bands analytically. The topological properties of…
This study shows that the charge disproportionation at the Bi site in BaBiO$_3$ alters as a function of temperature. Decreasing the temperature from 300K down to 160K leads to a significant modification of the density of states…
For the first time, the field dependences of the magnetoresistance of a textured polycrystalline Bi$_{88.08}$Mn$_{11.92}$ sample were investigated in the $H \perp I$ and $H \parallel I$ configurations, and the results were compared with…
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…
AgNbO$_3$ is a lead-free perovskite with considerable potential for energy storage and optoelectronic applications, yet its low-temperature crystal structure has remained controversial. In this Letter, we revisit its low-energy structural…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Laser powder bed fusion (L-PBF) additive manufacturing offers a remarkable balance of strength and ductility across many structural alloys. However, L-PBF alloys often display much lower fracture toughness, in some cases up to 70% below…
We demonstrate that stacking topologically trivial layers, under enforced symmetry restrictions, yields emergent topological phases with protected boundary states. Remarkably, the number of layers itself acts as a topological switch,…
The directional nature of heat conduction in semiconductor superlattices--marked by significant differences between in-plane and cross-plane pathways--poses substantial challenges for precise thermal property assessment. Conventional…
EXAFS spectroscopy is used to study the local environment of lead and selenium atoms in PbTe$_{1-x}$Se$_x$ solid solution. In addition to a bimodal distribution of bond lengths in the first shell, unusually large Debye--Waller factors for…
Local chemical order (LCO) is a key descriptor linking composition, atomic arrangement, and function in high-entropy alloys (HEAs), yet remains difficult to quantify. This Perspective highlights how X-ray absorption spectroscopy (XAS)…
This review explores the evolution of Surface Plasmon Resonance (SPR) spectroscopy and sensing, transitioning from fundamental studies of adsorption-desorption kinetics to the sophisticated sensing with Electropolymerized Molecularly…