Related papers: Accommodation of Tin in Tetragonal ZrO2

We use density-functional theory with the local-density approximation to study the structural and ferroelectric properties of SrTiO$_3$ under misfit strains. Both the antiferrodistortive (AFD) and ferroelectric (FE) instabilities are…

This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…

We report the effect of epitaxial strain on the magnitude and retention of the ferroelectric field effect in high quality PbZr$_{0.3}$Ti$_{0.7}$O$_3$ (PZT)/3.8-4.3 nm Sm$_{0.5}$Nd$_{0.5}$NiO$_3$ (SNNO) heterostructures grown on (001)…

Hybrid functional calculations reveal the Zn-O divacancy in ZnO, consisting of adjacent Zn and O vacancies, as an electrically active defect exhibiting charge states ranging from $2+$ to $2-$ within the band gap. Notably, the divacancy…

Identification of complex defect has been a long-sought-after physics problem for controlling the defect population and engineering the useful properties in wide bandgap oxide semiconductors. Here we report a systematic study of (GaZn-VZn)-…

We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…

Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…

Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…

Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…

We claim that the charge density wave recently found by resonant soft x-ray scattering in layered copper oxides is the tetragonal symmetry defined by the distance between neighbor Cu$^{3+}$ ions in the CuO$_2$ layer that determines the…

We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…

At ambient pressure tin transforms from its ground-state semi-metal $\alpha$-Sn (diamond structure) phase to the compact metallic $\beta$-Sn phase at 13$^\circ$C (286K). There may be a further transition to the simple hexagonal $\gamma$-Sn…

Niobium-zirconium (Nb-Zr) alloy is an old superconductor that is a promising new candidate for superconducting radio-frequency (SRF) cavity applications. Using density-functional and Eliashberg theories, we show that addition of Zr to a Nb…

This work reports back-end-of-line (BEOL) compatible, thin-film transistors (TFTs) with sub-10 nm tungsten-doped tin oxide (TWO) channels deposited by atomic layer deposition (ALD) at 150 $^\circ$C. TFTs with undoped SnO$_{\mathrm{x}}$,…

Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…

SrTiO3 (STO) displays a broad spectrum of physical properties, including superconductivity, ferroelectricity, and photoconductivity, making it a standout semiconductor material. Despite extensive researches, the oxygen partial…

Following the Fukushima Daiichi disaster, an increasing number of studies concentrate on the development of Accident Tolerant Fuel (ATF) cladding materials for nuclear fuel, aiming to prevent the oxidation of zirconium during incidents such…

The weakly interacting S=1/2 dimers system Sr3Cr2O8 has been investigated by powder neutron diffraction and inelastic neutron scattering. Our data reveal a structural phase transition below room temperature corresponding to an…

One usual way to strengthen a metal is to add alloying elements and to control the size and the density of the precipitates obtained. However, precipitation in multicomponent alloys can take complex pathways depending on the relative…

The steady-state, space-charge-limited piezoresistance (PZR) of defect-engineered, silicon-on-insulator device layers containing silicon divacancy defects changes sign as a function of applied bias. Above a punch-through voltage ($V_t$)…