Related papers: Phase transitions via selective elemental vacancy …
With reduced dimensionality, it is often easier to modify the properties of ultra-thin films than their bulk counterparts. Strain engineering, usually achieved by choosing appropriate substrates, has been proven effective in controlling the…
The oxygen stoichiometry has a large influence on the physical and chemical properties of complex oxides. Most of the functionality in e.g. catalysis and electrochemistry depends in particular on control of the oxygen stoichiometry. In…
Oxygen packaging in transition metal oxides determines the metal-oxygen hybridization and electronic occupation at metal orbitals. Strontium vanadate (SrVO$_3$), having a single electron in a $3d$ orbital, is thought to be the simplest…
Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…
Oxygen vacancy is intrinsically coupled with magnetic, electronic and transport properties of transition-metal oxide materials and directly determines their multifunctionality. Here, we demonstrate reversible control of oxygen content by…
The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
Perovskite transition-metal oxides are networks of corner-sharing octahedra whose tilts and distortions are known to affect their electronic and magnetic properties. We report calculations on a model interfacial structure to avoid chemical…
A detailed first-principle study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (MX${}_2$; M= transition metal such as Mo, W and X= S, Se, Te), in the…
The defect chemistry of perovskite compounds is directly related to the stoichiometry and to the valence states of the transition-metal ions. Defect engineering has become increasingly popular as it offers the possibility to influence the…
Transition-metal oxides exhibiting a bistable resistance state are attractive for non-volatile memory applications. The relevance of oxygen vacancies (VO) for the resistance-change memory was investigated with x-ray fluorescence, infrared…
Since oxide materials like Sr$_2$FeMoO$_6$ are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of…
Thickness driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry or…
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…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
The application of modern layer-by-layer growth techniques to transition-metal oxide materials raises the possibility of creating new classes of materials with rationally designed correlated electron properties. An important step toward…
The investigation of the defect chemistry of solid oxides is of central importance for the understanding of redox processes. This can be performed by measuring conductivity as a function of the oxygen partial pressure, which is…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…