材料科学
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…
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange combined with strictly localized numerical…
Polar skyrmions in ferroelectric superlattices are nanoscale topological polarization textures typically regarded as weakly coupled objects confined to individual layers, with a role secondary to that of the underlying symmetry-breaking…
Thin ferroelectric BaTiO$_3$ films often exhibit continuous transitions instead of the first-order behavior of bulk crystals, a discrepancy usually attributed to epitaxial strain or dimensionality. Using quasi-adiabatic nanocalorimetry on…
Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding materials with desired properties, via…
Atomic Layer Deposition (ALD) process development is often hindered by time-consuming and precursor-intensive tuning cycles required to identify saturation conditions. We introduce a physics-informed Bayesian active learning (BAL) framework…
We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu…
The magnetic nature of the altermagnet candidate RuO$_2$ remains under debate. It has been recently shown from quantum oscillations and angle-resolved photoemission spectroscopy (ARPES) that the high-quality RuO$_2$ bulk single crystal is a…