Related papers: Defect Modulated Band Modification in Ion Implante…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Local and long range structure, optical and photoluminescence properties of sol-gel synthesized Ce1-xNixO2 nanostructures have been studied. The crystal structure, lattice strain and crystallite size have been analyzed. A decrease in…
We demonstrate a mechanical crystal with an optically programmable defect mode. By applying an optical spring to a single unit cell of a phononic crystal membrane, we smoothly transfer a single mechanical mode into the bandgap, thereby…
We present experimental results and numerical simulations to investigate the modification of structural-mechanical properties of ion-implanted single-crystal diamond. A phenomenological model is used to derive an analytical expression for…
Point defects in diamond may act as quantum bits. Recently, oxygen-vacancy related defects have been proposed to the origin of the so-called ST1 color center in diamond that can realize a long-living solid-state quantum memory. Motivated by…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…
Understanding the detailed electronic structure of deep defect states in narrow band-gap semiconductors has been a challenging problem. Recently, self-consistent ab initio calculations within density functional theory (DFT) using supercell…
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…
A combined experimental and numerical study on the variation of the elastic properties of defective single-crystal diamond is presented for the first time, by comparing nano-indentation measurements on MeV-ion-implanted samples with…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this…
We study the bandgap structure of two-dimensional photonic crystals created by a triangular lattice of rotated hexagonal holes, and explore the effects of the reduced symmetry in the unit-cell geometry on the value of the absolute bandgap…
We report scanning tunneling spectroscopy studies of the electronic structure of 1.5 to 3 nm (001) textured MgO layers grown on (001) Fe. Thick MgO layers exhibit a bulk-like band gap, approximately 5-7 eV, and sparse, localized defect…
Elemental substitution is a proven method of Fermi level tuning in topological insulators, which is needed for device applications. Through static and time resolved photoemission, we show that in MnBi$_2$Te$_4$, elemental substitution of Bi…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
The nitrogen-vacancy center (NV) in diamond, with its exceptional spin coherence and convenience in optical spin initialization and readout, is increasingly used both as a quantum sensor and as a building block for quantum networks.…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Defect cavities in 3D photonic crystal can trap and store light in the smallest volumes allowable in dielectric materials, enhancing non-linearities and cavity QED effects. Here, we study inverse rod-connected diamond (RCD) crystals…
We have used oxygen ions irradiation to generate controlled structural disorder in thin manganite films. Conductive atomic force microscopy CAFM), transport and magnetic measurements were performed to analyze the influence of the…