材料科学
Transition-metal dichalcogenides of the pyrite-marcasite family are model systems of crystal chemistry. A few of these show polymorphism. The theoretical ground state of CoSe2 is marcasite, but the material is typically synthesized in the…
We investigate the possibility of the emergence of ultra-complex conductivity diagrams in the nearly free electron approximation for metals with cubic symmetry. Estimates show that the emergence of such diagrams requires the Fermi level to…
Hydrogen absorption significantly alters the mechanical properties of steel. However, absorbed hydrogen also influences its electronic and magneto-structural properties, helping to interpret how hydrogen is incorporated. This study…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
The origin of life is yet a compelling scientific mystery that has sometimes been attributed to high-pressure impacts by small solar system bodies such as comets, meteoroids, asteroids, and transitional objects. High-pressure torsion (HPT)…
Machine learning (ML) force fields have emerged as a powerful tool for computing materials properties at finite temperatures, particularly in regimes where traditional phonon-based perturbation theories fail or cannot be extended beyond the…
Layered NbOX$_2$ ($X=\mathrm{Cl,\,Br,\,I}$), a member of the van der Waals ferroelectric family, exhibits intrinsic ferroelectricity and pronounced nonlinear optical responses, making it a promising candidate for integrated nanophotonics…
We demonstrate a model-free data analysis framework that leverages escort-weighted Shannon Entropy and several divergence matrices to detect phase transitions in scattering and imaging datasets. By establishing a connection between physical…
Altermagnetism has attracted considerable interest, yet its associated spintronic phenomena have so far been largely confined to electronic systems. In this work, we uncover a universal symmetry-based strategy for realizing topological…
In this work, a ferroelectric field-effect transistor (FEFET) is systematically characterized and compared with an equivalent standard MOSFET with an equivalent oxide thickness. We show that these two devices, with a silicon channel,…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…
Cryogenic photon sensing for high-energy physics motivates photosensor technologies that combine large-area scalability with internal gain and stable operation at low temperature. Amorphous selenium is a promising photoconductor, yet its…
Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in…
Infrared reflection absorption spectroscopy (IRAS) offers a powerful route to bridging the materials and pressure gaps between surface science and powder catalysis. Using a newly developed IRAS setup optimised for dielectric single…
Tunnel transitions between various distorted states of impurity centers in crystals with the E$ \times $e Jahn-Teller effect are considered, taking into account changes in the dynamics of phonons caused by this effect. Both linear and…
We investigated the behavior of lead titanate (PbTiO3) up to 100 GPa, both at room temperature and upon laser heating, using synchrotron X ray diffraction combined with density functional theory (DFT) computations. At the high pressure…
We investigate the influence of AlN buffer thickness on the structural, electrical, and thermal properties of AlGaN/GaN high-electron mobility transistors (HEMTs) grown on semi-insulating SiC substrates by metal-organic chemical vapor…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particularly in the presence of point defects and molecular…
Symmetry analysis provides crucial insights into the magnetoelectric coupling effect in type-II multiferroics. In this Letter, we comprehensively investigate couplings between electric polarization and inhomogeneous magnetization across all…