Related papers: Interplay between strain, defect charge state and …
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
We calculate the carrier density dependent ground state properties of graphene in the presence of random charged impurities in the substrate taking into account disorder and interaction effects non-perturbatively on an equal footing in a…
Point defects in crystalline materials often occur in multiple charge states. Although many experimental methods to study and explore point defects are available, techniques to explore the non-equilibrium dynamics of the charge states of…
Epitaxial strain is a proven route to enhancing the properties of complex oxides, however, the details of how the atomic structure accommodates strain are poorly understood due to the difficulty of measuring the oxygen positions in thin…
The strain dependence of electric and magnetic properties has been widely investigated, both from a fundamental science perspective and an applications point of view. Electromechanical coupling through field-induced polarization rotation…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
We report first-principles calculations on the coupling between epitaxial strain, polarization, and oxygen octahedra rotations in monodomain (PbTiO$_{3}$)$_{n}$/(SrTiO$_{3}$)$_{n}$ superlattices. We show how the interplay between (i) the…
Epitaxial strain in transition-metal oxides can induce dramatic changes in electronic and magnetic properties. A recent study on the epitaxially strained SrCoO$_3$ thin films revealed persistent ferromagnetism even across a metal-insulator…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
By means of ab initio calculations, we study the effect of charge transfer and symmetry mismatch on the magnetic and electronic properties of CaMnO$_3$ ultrathin films, epitaxially grown on SrTiO$_3$ (001). We find that the interplay of…
Electrochemical supercapacitors utilizing {\alpha}-MnO2 offer the possibility of both high power density and high energy density. Unfortunately, the mechanism of electrochemical charge storage in {\alpha}-MnO2 and the effect of operating…
We explore, through a combination of x-ray diffraction and elastoresistivity measurements, the effect of disorder on the strain-tuned charge density wave and associated multicriticality in Pd$_x$ErTe$_3$ (x = 0, 0.01, 0.02 and 0.026). We…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…
We study how strain affects orbital ordering and magnetism at the interface between SrMnO$_3$ and LaMnO$_3$ from density-functional calculations and interpret the basic results in terms of a three-site Mn-O-Mn model. Magnetic interaction…
Amorphous aluminum oxide Al$_2$O$_3$ (a-Al$_2$O$_3$) layers grown by various deposition techniques contain a significant density of negative charges. In spite of several experimental and theoretical studies, the origin of these charges…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
In a system with one conserved charge the charge diffusion is modified by non-linear self-interactions within an effective field theory (EFT) of diffusive fluctuations. We include the slowest ultraviolet (UV) mode, constructing a…