材料科学
The ab-initio thermodynamic properties of simple cubic polonium ({\alpha}-Po) were studied within the quasi-harmonic approximation (QHA), where both lattice vibrations (phonons) and electronic excitations contributions are included in the…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
Epitaxial strain is a powerful means to engineer emergent phenomena in thin films and heterostructures. Here, we demonstrate that KTaO3, a cubic perovskite in bulk form, can be epitaxially strained into a highly tunable ferroelectric. KTaO3…
The fabrication of functional micro- and nano-electronic devices requires the deposition of high-quality materials of different electronic material classes, such as conductors, semiconductors and insulators. To establish…
In the technique of Electron Backscatter Diffraction (EBSD), the accurate detection and identification of different phases existing in a sample is often limited by overlapping Kikuchi diffraction patterns originating from the extended…
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
Magnetic anisotropy in disordered rare-earth-transition metals (RE-TM) compounds arises from RE atoms occupying asymmetric environments within the TM lattice. However, the underlying mechanism that promotes such environments remains not…
Considerable effort continues to be devoted to the exploration of next-generation high-\k{appa} materials that combine a high dielectric constant with a wide band gap. However, machine learning (ML)-based virtual screening has remained…
Initially identified as a promising altermagnetic (AM) candidate, rutile RuO$_2$ has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin…
Non-collinear antiferromagnets (NCAFMs) are appealing for antiferromagnetic spintronics, as they combine the advantages of collinear antiferromagnets with novel emergent phenomena stemming from their complex spin structures. These phenomena…
Adding a few atomic percent of Bi to III--V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting…
Perovskite oxides are attractive for reactions in photo/electrocatalytic schemes, and extrinsic doping is a common strategy for tuning their properties. It is widely known that extrinsic dopants impact the structure and stability of…
Colloidal quantum dots (cQDs) have emerged as a cornerstone of next-generation optoelectronics, offering unparalleled spectral tunability and solution-processability. However, the transition from laboratory-scale devices to sustainable…
Magnons in antiferromagnets exhibit two chiral modes, providing an intrinsic degree of freedom for magnon-based computing architectures and spintronic devices. Electrical control of chiral splitting is crucial for applications, but remains…
In continuous topological phase transitions (CTPTs), the low-energy physics is governed by gap-closing subspaces, where approximate "higher" symmetries, termed quasisymmetries, may emerge. Here, we introduce the notion of quasisymmetry…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
Future long-duration space missions will require in-situ, on-demand manufacturing of tools and components. Photopolymer-based processes are attractive for this purpose due to their low energy requirements, volume efficiency, and precise…
Transition-metal doping enables the introduction of spin functionality into halide double perovskites, while simultaneously modifying optical properties. Here, we combine controlled single-crystal growth, optical characterization,…
Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…