相关论文: Oxygen vacancy formation energies in PbTiO$_3$/SrT…

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…

Using a combination of density functional theory calculations with an on-site Coulomb repulsion term (DFT+$U$) and Boltzmann transport theory within the constant relaxation time approximation, we explore the effect of oxygen vacancies on…

Epitaxially grown SrTiO$_{3}$ (STO) thin films are material enablers for a number of critical energy-conversion and information-storage technologies like electrochemical electrode coatings, solid oxide fuel cells and random access memories.…

The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and pure…

This work presents a first principles study of the (001) surface energetics of nine oxide perovskites, with a focus on the role of surface vacancies in determining termination stability. Additionally, investigation into the behaviour of…

Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical…

We report that in unannealed LaAlO3/SrTiO3 (LAO/STO) heterostructures the critical thickness for the appearance of the two-dimensional electron gas can be less than 4 unit cell (uc), the interface is conducting even for STO substrates with…

La1-xSrxCo0.25Fe0.75O3-delta is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challenging problem. One of the key properties is concentration of…

In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…

The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…

By using DFT+U, we explore the formation of oxygen vacancies and their impact on the electronic and magnetic structure in strained bulk LaNiO3 and (LaNiO3)$_1$/(LaAlO3)$_1$(001) superlattices. For bulk LaNiO3, we find that epitaxial strain…

Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a…

Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental understanding of growth mechanisms at the atomic scale, classical…

Defect engineering has brought about a unique level of control for Si-based semiconductors, leading to the optimization of various opto-electronic properties and devices. With regard to perovskite transition metal oxides, oxygen vacancies…

We investigate the structural, electronic, transport, and thermoelectric properties of LaNiO$_3$/SrTiO$_3(001)$ superlattices containing either exclusively $n$- or $p$-type interfaces or coupled interfaces of opposite polarity by using…

We use first-principles calculations to investigate the stability of bi-axially strained \textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material…

The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…

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 carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…

The oxygen vacancy formation energy ($\Delta E_{vf}$) governs defect dynamics and is a useful metric to perform materials selection for a variety of applications. However, density functional theory (DFT) calculations of $\Delta E_{vf}$ come…