Materials Science
The layered delafossite-like antiferromagnet AgCrSe$_2$ is a superionic conductor at high temperatures and has been reported to exhibit anomalous Hall behavior and Kondo physics at low temperatures. These extraordinary transport properties…
Standard density functional theory (DFT) routinely misclassifies the electronic ground state of correlated and structurally complex compounds, predicting metallic behaviour for materials that experiments report as semiconductors. Each such…
This letter is presenting a simple but effective mechanism that explains why ,during tritium aging, metal tritides retain most helium-3 for years and then suddenly release massive amount. The mechanism is based on the hypothesis that…
Surface confined electronic states provide a fertile ground for discovering emergent phenomena that have no counterpart in the bulk, offering new routes to manipulate correlations, symmetry breaking, and dimensionality at the atomic scale.…
The intrinsic anomalous Hall effect (IAHE) provides a powerful transport fingerprint of quantum magnets, with its linear and second-order responses distinguishing ferromagnets and $\mathcal{P}\mathcal{T}$-symmetric antiferromagnets,…
Kagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission (ARPES), density functional theory (DFT)…
The high-temperature ceramic compound Al5C3N with promising application usage belongs to the scarcely studied Al-C-N system. It was originally reported as an ordered compound in the non-centrosymmetric space group P63mc and described as a…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Grain boundary sliding is typically associated with high temperature deformation in engineering alloys. Here, we examine grain boundary sliding at room temperature in oxygen-free high-conductivity copper under quasi-static tensile testing.…
We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-structure calculations. Trained on first-principles data…
This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO$_{2}$(110) surface. A dual-methodological quantum chemical approach is used for this investigation. While…
Polaron-mediated charge transport in {\alpha}-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains insufficiently understood. Here, density…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
This work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs stoichiometric slab terminations and evaluates their…
The anomalous Hall effect (AHE) and anomalous Nernst effect (ANE) are the transverse transport phenomena in magnetic materials, which reflect the Berry curvature arising from the electronic structure near the Fermi level. Lattice strain…
The interplay between unconventional magnetism and band topology in two-dimensional materials has emerged as an important theme in condensed matter physics. Here, we present first-principles calculations that reveal the coexistence of…
This work realizes a three-dimensionally (3D) nanoarchitected, all organic, "self-separating" lithium-ion electrochemical energy storage (EES) device that is cycled as a solid-state full cell. The device is enabled by a monolithic carbon…
To test the hypothesis that the chiral anomaly is responsible for negative magnetoresitance (MR) in \atn{}, we have studied magnetotransport in strained, epitaxial films of pure \aSn{} and the alloy \aSnGe{} that are in the Dirac semimetal…
Strain engineering is a powerful tool for tuning the electronic, magnetic, and topological properties of two-dimensional (2D) materials and thin films - particularly at high values of strain (>3%) where many electronic, magnetic, and…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…