Related papers: Oxygen Vacancies in Strontium Titanate: a DFT+DMFT…

The defect induced chemical expansion in acceptor-doped barium zirconate is investigated using density-functional theory (DFT) calculations. The two defect species involved in the hydration reaction, the +2 charged oxygen vacancy and the…

Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…

Oxide heterostructures exhibit a vast variety of unique physical properties. Examples are unconventional superconductivity in layered nickelates and topological polar order in (PbTiO$_3$)$_n$/(SrTiO$_3$)$_n$ superlattices. Although it is…

The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation…

There has been a high demand in rectifying the band gap under-estimation problem in density functional theory (DFT), while keeping the computational load at the same level as local density approximation. DFT-1/2 and shell DFT-1/2 are useful…

Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…

The 2DEG at the LaAlO3/SrTiO3 interface promises to add a new dimension to emerging electronic devices due to its high tunability. Defects in the form of Oxygen vacancies in titanate surfaces and interfaces, on the other hand, play a key…

It was recently discovered that a conductive, metallic state is formed on the surface of some insulating oxides. Firstly observed on SrTiO$_3$(001), it was then found in other compounds as diverse as anatase TiO$_2$, KTaO$_3$, BaTiO$_3$,…

In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…

The exact formulation of multi-configuration density-functional theory (DFT) is discussed in this work. As an alternative to range-separated methods, where electron correlation effects are split in the coordinate space, the combination of…

We present a unique compact model for oxide memristors, based upon the concentration of oxygen vacancies as state variables. In this model, the increase (decrease) in oxygen vacancy concentration is similar in effect to the reduction…

We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…

Oxygen vacancy formation energy is an important quantity for enabling fast oxygen diffusion and oxygen catalysis in technologies like solid oxide fuel cells. Both previous literature in various systems and our calculations in LaMnO3,…

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded…

The two-dimensional electron gas (2DEG) in reduced strontium titanate offers a versatile platform for oxide electronics, yet its dissipation mechanisms under field driven charge fluctuations remain poorly understood. Here, we combine…

We investigate signatures of spin and orbital states of $R$VO$_{3}$ ($R$=Y and La) in the optical conductivity using density functional theory plus dynamical mean-field theory (DFT+DMFT). From the assignment of multiplet states to optical…

The relaxation rate in Nb-doped strontium titanate involving different scattering channels is investigated theoretically. It is demonstrated that the total relaxation rate in SrTiO_{3} is provided mainly by two mechanisms. The Baber…

In this work we study the stabilization of the orthorhombic phases in small Hf0.5Zr0.5O2 nanoparticles (average size ~ 7 nm) annealed under different oxygen partial pressures. Concentration of the oxygen vacancies, which is determined by…

Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…