Related papers: Experimentally informed structure optimization of …
Ruthenium dioxide (RuO2) has recently emerged as a candidate altermagnet, yet its intrinsic magnetic ground state, particularly in thin films, remains debated. This study aims to clarify the nature and spatial extent of the magnetic order…
This thesis is focused on numerical simulations of the laser interaction with porous materials. A possibility of well-controlled processing is particularly important for the laser based micro-structuring of porous glass and nano-machining…
We demonstrate control of the carrier density of single phase anatase TiO2 thin films by nearly two orders of magnitude by modulating the growth kinetics during pulsed laser deposition, under fixed thermodynamic conditions. The resistivity…
Depositing disordered Al on top of SrTiO$_3$ is a cheap and easy way to create a two-dimensional electron system in the SrTiO$_3$ surface layers. To facilitate future device applications we passivate the heterostructure by a disordered…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
We investigate the chemical composition and adhesion of chemical vapour deposited thin-film alumina on TiC using and extending a recently proposed nonequilibrium method of ab initio thermodynamics of deposition growth (AIT-DG) [Rohrer J and…
We systematically investigated native defects and reconstructions of TiO2 anatase (101) using USPEX and VASP codes. For lightly reduced samples, the coverage of O vacancies at surface depends on its concentration in bulk, while Ti…
BaTiO3 is a technologically relevant material in the perovskite oxide class with above room temperature ferroelectricity and a very large electro optical coefficient, making it highly suitable for emerging electronic and photonic devices.…
This paper reports on a systematic first-principles molecular dynamics investigation of binary (TlO$_{0.5}$)$_{y}$-(TeO$_2$)$_{1-y}$ and ternary $(TiO$_{2}$)$_{x}$-(TlO$_{0.5}$)$_{y}$-(TeO$_2$)_{1-x-y}$ tellurite glasses. The obtained…
Ordering of mobile defects in functional materials can give rise to fundamentally new phases possessing ferroic and multiferroic functionalities. Here we develop the Landau theory for strain induced ordering of defects (e.g. oxygen…
In terms of mixing graded TiO2 and SnO2 powders by solid-state reaction method, ITO was prepared. Using electron beam gun technology, ITO films with different thicknesses were prepared. The influence of film thickness on structure,…
In the present work we investigate the photocatalytic hydrogen production (water splitting) activity of different Pt loaded TiO2 nanotube layers. Therefore, we fabricate free standing membranes and fix them in four different configurations:…
Structural and optoelectronic properties of {\alpha}, \{beta}, {\gamma} phases of calcium titanate are studied with the implementation of first-principles quantum-chemical calculations in the framework of DFT. When optimizing the geometry,…
With the motive of unraveling the origin of native vacancy induced magnetization in ferroelectric perovskite oxide systems, here we explore the consequences of electronic structure modification in magnetic ordering of oxygen deficient…
We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic…
In two-dimensional materials research, oxidation is usually considered as a common source for the degradation of electronic and optoelectronic devices or even device failure. However, in some cases a controlled oxidation can open the…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
Interface of transition metal dichalcogenide (TMDC) and high-k dielectric transition metal oxides (TMO) had triggerred umpteen discourses due to the indubitable impact of TMO in reducing the contact resistances and restraining the…