Related papers: Be and Be-related impurities in diamond: density f…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
Solar-driven water electrolysis requires high-performance photoelectrodes that exhibit excellent photoabsorption, superior charge transport, and optimized thermal management. In this work, we conducted a first-principles investigation to…
A density functional theory of ferromagnetism in heterostructures of compound semiconductors doped with magnetic impurities is presented. The variable functions in the density functional theory are the charge and spin densities of the…
We report hyperpolarization of the electronic spins associated with substitutional nitrogen defects in bulk diamond crystal. Hyperpolarization is achieved by optical pumping of nitrogen vacancy centers followed by rapid cross relaxation at…
Nitrogen-vacancy centres (NVs) in diamond are attractive for research straddling quantum information science and nanoscale magnetometry and thermometry. While ultrapure bulk diamond NVs sustain the longest spin coherence times among…
Lithium and beryllium are destroyed at different temperatures in stellar interiors. As such, their relative abundances offer excellent probes of the nature and extent of mixing processes within and below the convection zone. We determine Be…
In this paper, theoretical and numerical analyses are conducted of the profiles of the planar (-110) crystallographic direction in the diamond layer doped with boron atoms. The planar profiles for periodic doping following several ideal…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
We apply the spin-fermion model to study the normal state and pairing instability in electron-doped cuprates near the antiferromagnetic QCP. Peculiar frequency dependencies of the normal state properties are shown to emerge from the…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…
Scanning tunneling spectroscopy measurements on the high temperature superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ have reported an enhanced spectral gap in the neighborhood of O dopant atoms. We calculate, within density functional…
A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method. The Zn and Ge interstitials are both found to strongly prefer the…
Diamond single crystals showing Infra-red features of pressurized CO2-I phase were studied using Transmission Electron Microscopy (TEM) and tomography. Numerous O-containing precipitates with sizes up to 45 nm are observed. The absolute…
Some ABX3 perovskites exhibit different local environments (DLE) for the same B atoms in the lattice, an effect referred to as disproportionation, distinguishing such compounds from perovskites that have single local environments (SLE). The…
Multiple dopant configurations of Te impurities in close vicinity in silicon are investigated using photoelectron spectroscopy, photoelectron diffraction, and Bloch wave calculations. The samples are prepared by ion implantation followed by…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…
BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…
Possibility for collectivization of acceptor states in a semiconductor, converting it to metal, is discussed within the scope of Anderson s-d hybride model. This model is generalized for multicomponent band structure and composite acceptor…