Related papers: Defect Modulated Band Modification in Ion Implante…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
Plasmonic crystals are well known to have band structure including a bandgap, enabling the control of surface plasmon propagation and confinement. The band dispersion relation of bulk crystals has been generally measured by…
We report accurate energetics of defects introduced in GaN on doping with divalent metals, focussing on the technologically important case of Mg doping, using a model which takes into consideration both the effect of hole localisation and…
The understanding of how the arrangement of defects in photonic crystals impacts its photonic properties is cru-cial for the design of functional materials based thereon. By preparing photonic crystals with random missing scatterers we…
Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Due to the spatial localization of the defect states, these deep defects can be considered as…
It has been demonstrated in previous experimental and computational work that doping CeO2 with transition metals is an effective way of tuning its properties. However, each previous study on CeO2 doping has been limited to a single or a few…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6…
The growth process of metal-organic frameworks (MOFs) defines their properties for functional applications. However, it is very plausible that defects may occur during the crystallization of even seemingly perfect MOFs, such as ZIF-8, and…
Although the spin properties of superficial shallow nitrogen-vacancy (NV) centers have been the subject of extensive scrutiny, considerably less attention has been devoted to studying the dynamics of NV charge conversion near the diamond…
Using Brillouin spectroscopy, the first observation has been made of the band structures of nanostructured defect magnonic crystals. The samples are otherwise one-dimensional periodic arrays of equal-width Ni80Fe20 and cobalt nanostripes,…
Muonium (Mu), a bound state of a positively charged muon and an electron, can diffuse through crystal lattices and interact with defect centers in insulators and semiconductors. We demonstrate that this Mu's diffusive property can be used…
The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS$_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a…
Manipulating point defects for tailored macroscopic properties remains a formidable challenge in materials science. This study demonstrates a proof-of-principle for a universal law involving element Mn, significantly enhancing vacancy…
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…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
Nitrogen Vacancy (NV) centers in diamond are a platform for several important quantum technologies, including sensing, communication and elementary quantum processors. In this letter we demonstrate the creation of NV centers by implantation…
Band bending is a central concept in solid-state physics that arises from local variations in charge distribution especially near semiconductor interfaces and surfaces. Its precision measurement is vital in a variety of contexts from the…