相关论文: Antisite defects at oxide interfaces

Using density-functional theory with the on-site Coulomb correction (the LDA+U method), we perform the structural optimization of BiMnO3 by starting from different experimentally reported structures. We confirm that irrespectively on the…

The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…

Defects and interfaces are essential to understand the properties of matter. However, studying their dynamics in the quantum regime remains a challenge in particular concerning the regime of two spatial dimensions. Recently, it has been…

The analysis of the structure, chemical stability, electronic and ferroelectric properties of the interfaces between Pt(001) and PbZrTiO$_3$(001) (PZT) have been performed with $ab$ $initio$ methods. We show that the chemical environment…

We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical…

Kinetics of vacancy defect in graphene drives structural modifications leading to disorder, multi-vacancy complex and edge reconstruction. Within the first-principles calculations, we study the dynamic Jahn-Teller distortion and diffusion…

Resistivity saturation is found on both superconducting and insulating sides of an "avoided" magnetic-field-tuned superconductor-to-insulator transition (H-SIT) in a two-dimensional In/InO$_x$ composite, where the anomalous metallic…

At a normal-metal/superconductor interface, an incident electron from the normal-metal (N) side can be normally reflected as an electron or Andreev reflected as a hole. We show that pronounced lateral shifts along the interface between 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…

We provide a detailed description of our previously proposed scheme for topological interface engineering with constructed defects and textures perforating across coherent interfaces between different broken symmetries [M. O. Borgh and J.…

Jahn--Teller (JT) distortions are a key driver of physical properties in many correlated oxide materials. Cooperative JT distortions, in which long-range orbital order reduces the symmetry of the average structure macroscopically, are…

Athermal resistance to the motion of a phase interface due to a precipitate is investigated. The coupled phase field and elasticity equations are solved for the phase transformation (PT). The volumetric misfit strain due to the precipitate…

Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…

Epitaxially grown heterogeneous nanowires present dislocations at the interface between the phases if their radius is big. We consider a corresponding variational discrete model with quadratic pairwise atomic interaction energy. By…

Complex oxide heterostructures display some of the most chemically abrupt, atomically precise interfaces, which is advantageous when constructing new interface phases with emergent properties by juxtaposing incompatible ground states. One…

MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…

First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacial structure,…

Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…

The magnetic and chemical structure of metal/oxide interfaces were studied in cobalt/magnetite, $Fe_3O_4$, and cobalt/hematite, ${\alpha}-Fe_2O_3$, epitaxial heterostructures using the comprehensive selection of microscopic and…

The study of complex oxides and oxide heterostructures have dominated the field of experimental and theoretical condensed matter research for the better part of the last few decades. Powerful experimental techniques like molecular beam…