Related papers: Benchmarking theoretical electronic structure meth…
We have studied the electronic structure of the two-dimensional Heisenberg antiferromagnet VOCl using photoemission spectroscopy and density functional theory including local Coulomb repulsion. From calculated exchange integrals and the…
Time-Over-Threshold (TOT) technique is being used widely due to its implications in developing the multi channel readouts mainly when fast signal processing is required. Using TOT technique as a measure of energy loss instead of charge…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices…
Harnessing the optoelectronic response of organic semiconductors requires a thorough understanding of the fundamental light-matter interaction that is dominated by the excitation of correlated electron-hole pairs, i.e. excitons. The nature…
The method of assessing porosity using images from scanning electron microscopy is ineffective in situations where the substrate and the coating have a significantly different average atomic number, which results in a different contrast of…
The electronic structure of the conjugated polymer, polyaniline, has been studied by resonant and nonresonant X-ray emission spectroscopy using synchrotron radiation for the excitation. The measurements were made on polyaniline and a few…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
On-surface metal porphyrins can undergo electronic and conformational changes that play a crucial role in determining the chemical reactivity of the molecular layer. Therefore, understanding those properties is pivotal for the design and…
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
Even though the term `organic electronics' evokes rather organic devices, a significant part of its scope deals with physical properties of `active elements' such as organic films and interfaces. Examination of the film growth and the…
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However,…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
The OPAL experiment at LEP has performed a variety of measurements of photon-photon and electron-photon scattering at the electron-positron collider LEP to gain a deeper insight into the structure of the photon and its interactions. This…
High-energy (h$\nu$ = 5.95 keV) synchrotron Photoemission spectroscopy (PES) is used to study bulk electronic structure of Na$_{0.35}$CoO$_{2}$.1.3H$_{2}$O, the layered superconductor. In contrast to 3-dimensional doped Co oxides, Co…
Both theoretical and experimental analysis are carried out to understand the physical properties of the fascinating electronic and optical properties of antimony tungstate (Sb$_2$WO$_6$). The nanosized ($\sim 40-80~nm$) material is produced…