Related papers: Antisite defects at oxide interfaces
A stability analysis of metal nanowires shows that a Jahn-Teller deformation breaking cylindrical symmetry can be energetically favorable, leading to stable nanowires with elliptic cross sections. The sequence of stable cylindrical and…
Newest developments in nuclear fission and fusion technology as well as planned long-distance space missions demand novel materials to withstand harsh, irradiative environments. Radiation-induced hardening and embrittlement are a concern…
Electronic, lattice, and spin interactions at the interfaces between crystalline complex transition metal oxides can give rise to a wide range of functional electronic and magnetic phenomena not found in bulk. At hetero-interfaces, these…
The formation and field-induced switching of defect dipoles in acceptor doped lead titanate is described by a kinetic model representing an extension of the well established Arlt-Neumann model [Ferroelectrics {\bf 76}, 303 (1987)]. Energy…
Mott's metal-insulator transition at an interface due to band bending is studied by the density matrix renormalization group (DMRG). We show that the result can be recovered by a simple modification of the conventional Poisson's equation…
By means of a Wannier projection within the framework of density functional theory, we are able to identify the modified c-axis hopping and the energy mismatch between the cation bands as the main source of the $t_{2g}$ splitting around the…
The synthesis of materials with well-controlled composition and structure improves our understanding of their intrinsic electrical transport properties. Recent developments in atomically controlled growth have been shown to be crucial in…
Appropriately designed transition metal oxide heterostructures involving small band gap Mott insulators are argued to support spatially separated electron and hole gasses at equilibrium. Spatial separations and carrier densities favoring…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…
Novel electronic systems forming at oxide interfaces comprise a class of new materials with a wide array of potential applications. A high mobility electron system forms at the LaAlO$_3$/SrTiO$_3$ interface and, strikingly, both…
Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
Understanding the atomic structure of magnetite-carboxylic acid interfaces is crucial for tailoring nanocomposites involving this interface. We present a Monte Carlo (MC)-based method utilizing iron oxidation state exchange to model…
A central goal of modern materials physics and nanoscience is control of materials and their interfaces to atomic dimensions. For interfaces between polar and non-polar layers, this goal is thwarted by a polar catastrophe that forces an…
As devices are reduced in size, interfaces start to dominate electrical transport making it essential to be able to describe reliably how they transmit and reflect electrons. For a number of nearly perfectly lattice-matched materials, we…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric properties of hafnia in the context of its application as a…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…