Related papers: Interplay between strain, defect charge state and …
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
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…
The interrelation between the epitaxial strain and oxygen deficiency in La0.7Ca0.3MnO3-{\delta} thin films was studied in terms of structural and functional properties. The films with a thickness of 1000{\AA} were prepared using a PLD…
Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…
A large electric field is typically present in anodic or passive oxide films. Stresses induced by such a large electric field are critical in understanding the breakdown mechanism of thin oxide films and improving their corrosion…
The effects of inter-defect interaction and impurity disorder on defect thermodynamics, local ion coordination, and oxidation in acceptor-doped wide-gap ABO3 perovskites are explored using the developed statistical theory and Monte Carlo…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
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 revisit the problem of bound states in graphene under the influence of point electric monopole and dipole impurity potentials extended to the case in which the membrane of this material is uniformly and uniaxially strained, which leads…
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain boundaries (GBs) which are preferential segregation sites for…
We study the dynamical properties of point-like defects, represented by monoatomic chalcogen vacancies, in WS$_2$-graphene and MoS$_2$-graphene heterobilayers. Employing a multidisciplinary approach based on the combination of ab initio,…
Metal-to-insulator phase transitions in complex oxide thin films are exciting phenomena which may be useful for device applications, but in many cases the physical mechanism responsible for the transition is not fully understood. Here we…
Complex oxide thin films and heterostructures offer a wide range of properties originating from the intrinsic coupling between lattice strain and magnetic/electronic ordering. This article reviews experimental, phenomenological, and…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…
Effect of static charges on charge carrier transport in disordered organic materials is considered. Long range nature of Coulomb interaction requires to take into consideration a finite thickness of the transport layer. Presence of…
Using calculations on defective graphene from first principles, we herein consider the dependence of the properties of the monovacancy of graphene under isotropic strain, with a particular focus on spin moments. At zero strain, the vacancy…
We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…
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…
Fatigue failure in ferroelectrics has been intensively investigated in the past few decades. Most of the mechanisms discussed for ferroelectric fatigue have been built on the "hypothesis of variation in charged defects", which however are…