Related papers: Electronic band gap reduction and intense luminesc…
The electronic structures of Sn and Pb implanted SiO2 are studied using soft X-ray absorption (XAS) and emission (XES) spectroscopy. We show, using reference compounds and ab initio calculations, that the presence of Pb-O and Sn-O…
Previous luminescence and absorption experiments in Co-doped ZnO revealed two ionization and one intrashell transition of $d(\textrm{Co}^{2+})$ electrons. Those optical properties are analyzed within the generalized gradient approximation…
The electronic structure is found to be understandable in terms of free-atom term values and universal interorbital coupling parameters, since self-consistent tight-binding calculations indicate that Coulomb shifts of the d-state energies…
We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory.…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
Defects creation and annihilation is a fundamental concept in device fabrication. This report studies the optical bandgap modification in MgO by MeV Ni ion irradiation-induced defect states between valance and conduction band. Ion…
The results of XPS core-level and valence band measurements, photoluminescence spectra of a-SiO2 implanted by Zn-ions (E=30 keV, D=1*1017 cm^-2) and Density Functional Theory calculations of electronic structure as well as formation…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
Recently the point defect responsible for the intra-3$d$ luminescence of cobalt in doped ZnO samples has been indentified\,\cite{pssb2019}. In this work we further extend our investigation to other point defects in Co-doped ZnO. We use…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
An optical absorption (OA) band of interstitial dichlorine monoxide molecules with peak at 4.7 eV and halfwidth 0.94 eV is identified in F2 laser - irradiated (photon energy=7.9 eV) synthetic silica glass bearing both interstitial O2 and…
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…
Elucidating the underlying principles behind band gap engineering is paramount for the successful implementation of semiconductors in photonic and optoelectronic devices. Recently it has been shown that the band gap of a wide and direct…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
We study the interplay between electronic correlations and hybridization in the low-energy electronic structure of CaMn$_2$Bi$_2$, a candidate hybridization-gap semiconductor. Utilizing a DFT+$U$ approach we find both the antiferromagnetic…
Potential applications of Zr/Al ODS alloys vests on the irradiation stability of the Y4Zr3O12 dispersoids. Fundamental studies to identify the type of defects are important in order to recognize pathways for damage alleviation. In this…
The broadening and optical parameters of TiO2/SiO2 transition layers depending on the ion energy have been investigated using the Rutherford Backscattering Spectrometry (RBS) and Ellipstrometry Spectroscopy (ES) methods. The TiO2/SiO2…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
The electronic band structure of the (Ga,Mn)As system has been one of the most intriguing problems in solid state physics over the past two decades. Determination of the band structure evolution with increasing Mn concentration is a key…