Related papers: Decoupling Electric Field and Temperature-Driven A…
In this Thesis, a study of the electronic structure of two Ti-based oxide systems, TiO2 thin films and the ultra-thin LaAlO3-SrTiO3 (LAO-STO) heterojunctions, is given. A weak room-temperature ferromagnetism (FM) has been detected in…
Understanding electronic properties of sub-stoichiometric phases of titanium oxide such as Magn\'eli phase Ti4O7 is crucial in designing and modeling resistive switching devices. Here we present our study on Magn\'eli phase Ti4O7 together…
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized…
This work aims at improving our understanding of the conditions enabling the development of an Internal transport barriers (ITB), using a more comprehensive physical model, including low-$\beta$ electromagnetic flux-driven simulations. Our…
The effects of the discharge voltage on the formation and nature of electric field transients in a symmetric, collisionless, very high frequency, capacitively coupled plasma are studied using a self-consistent particle-in-cell (PIC)…
The orbital angular momentum (OAM) of light is a versatile degree of freedom with transformative impact across optical communication, imaging, and micromanipulation. These applications have motivated a growing demand for compact,…
Nanoscale ferroelectrics that can be integrated into microelectronic fabrication processes are highly desirable for low-power computing and non-volatile memory devices. However, scalable novel ferroelectric materials, such as hafnium oxide…
Enzymes are nano-scale machines that have evolved to drive chemical reactions out of equilibrium in the right place at the right time. Given the complexity and specificity of enzymatic function, bottom-up design of enzymes presents a…
Layered transition metal dichalcogenides (TMDs) offer many attractive features for next-generation low-dimensional device geometries. Due to the practical and fabrication challenges related to in situ methods, the atomistic dynamics that…
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicting results: optical and spin-resonance techniques reveal…
Resistive switching devices based on transition metal oxides require formation of a conductive filament in order for the device to be able to switch. Such filaments have been proposed to form by the reduction of the oxide due to application…
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate…
We propose a method for generating high-fidelity multipartite spin-entanglement of ultracold atoms in an optical lattice in a short operation time with a scalable manner, which is suitable for measurement-based quantum computation. To…
We study the structural and electronic properties of various hafnium sub-oxides HfzO from z = 9 to z = 0.5, by ab initio simulation using Density Functional Theory. The stability of these sub-oxides is studied against monoclinic HfO2. The…
We report the magnetic confinement of neutral, ground state hydroxyl radicals (OH) at a density of $\sim3\times10^{3}$ cm$^{-3}$ and temperature of $\sim$30 mK. An adjustable electric field of sufficient magnitude to polarize the OH is…
We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic…
We investigate using first-principles calculations the atomic structure of the orthorhombic phase of Ta$_2$O$_5$. Although this structure has been studied for decades, the correct structural model is controversial owing to the complication…
Metamaterials made of periodic arrangements of electric permittivity and magnetic permeability and arrays of resonators can provide optic properties unexperienced in conventional materials, such as negative refractive index which can be…
Foam is a canonical example of disordered soft matter where local force balance leads to the competition of many metastable configurations. Here we present an experimental and theoretical framework for "active foam" where an individual…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…