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The spin-orbit coupling and electron correlation in perovskite SrIrO3 (SIO) strongly favor new quantum states and make SIO very attractive for next generation quantum information technology. In addition, the small electronic band-width…
We formulate a first-principle scheme for structural optimization at finite temperature ($T$) based on the self-consistent phonon (SCP) theory, which accurately takes into account the effect of strong phonon anharmonicity. The…
We discuss the environmental instability of amorphous indium oxide (InOx)-based thin-film transistors (TFTs) in terms of the excess oxygen in the semiconductor films. A comparison between amorphous InOx doped with low and high…
The inherent network of nanopores and voids in silicon dioxide (SiO2) is generally undesirable for aspects of film quality, electrical insulation and dielectric performance. However, if we view these pores as natural nano-patterns embedded…
Point defects in complex oxide thin films play a critical role in determining material properties but remain challenging to control with precision. This study introduces metal-organic pulsed laser deposition (MOPLD) as a novel synthesis…
Oxygen-deficient amorphous tellurium oxides ($a$-TeO$_x$) have recently challenged the intrinsic hole mobility limits of amorphous oxides, with thin-film transistors reaching mobilities up to 15 cm$^{2}$V$^{-1}$s$^{-1}$ upon Se doping.…
TiO2 nanoparticles (NPs) are nowadays considered fundamental building blocks for many technological applications. Morphology is found to play a key role with spherical NPs presenting higher binding properties and chemical activity. From the…
Multi-layer optical film has been found to afford important applications in optical communication, optical absorbers, optical filters, etc. Different algorithms of multi-layer optical film design has been developed, as simplex method,…
The formation of (TiO2)x(Cu2O)y solid-solutions are investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic…
Cerium dioxide (CeO2) thin films were deposited by atomic layer deposition (ALD) on both Si and TiN substrates. The ALD growth produces CeO2 cubic polycrystalline films on both substrates. However, the films show a preferential orientation…
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…
A methodology is proposed for finding structures that are, optically speaking, locally optimal : a physical analysis of much simpler structures is used to constrain the optimization process. The obtained designs are based on a flat…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…
Strontium titanate (STO) possesses promising properties for applications in thermoelectricity, catalysis, fuel cells, and more, but its performance is highly dependent on stoichiometry and impurity levels. While atom probe tomography (APT)…
Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and…
Photocatalytic reactions on TiO2 have recently gained an enormous resurgence because of various new strategies and findings that promise to drastically increase efficiency and specificity of such reactions by modifications of the titania…
As data-centric computing advances, energy-efficient interconnects are increasingly critical for AI-driven systems. Traditional metal conductors face severe limitations at nanoscale due to increased resistivity from surface scattering. In…