Understanding Beam Induced Electronic Excitations in Materials.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00792
Abstract: Optical electronic absorption spectroscopy and corresponding selection rules have played a prominent role in the development of the theory of electronic structure of materials. In this work, we expand the modern toolbox of chemistry and… read more here.
Keywords: charged particles; point charge; electronic excitations; induced electronic ... See more keywords
Quantum theory of electronic excitation and sputtering by transmission electron microscopy.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr01018f
Abstract: Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models often drastically underestimate the displacement rates in 2D insulators, in which… read more here.
Keywords: theory; quantum theory; beam; microscopy ... See more keywords
Properties of the ground state of electronic excitations in carbon-like nanocones
Sign Up to like & getrecommendations! Published in 2018 at "Low Temperature Physics"
DOI: 10.1063/1.5078524
Abstract: On the basis of the continuum model for long-wavelength charge carriers, originating in the tight-binding approximation for the nearest-neighbour interaction of atoms in the crystalline lattice, we consider quantum ground-state effects of electronic excitations in… read more here.
Keywords: state; state electronic; properties ground; electronic excitations ... See more keywords
Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1444207
Abstract: ABSTRACT The electronic excitations of magnesium porphyrin (MgP), a molecular model for understanding the physics in light harvesting by biological systems, have been studied extensively. However, the theoretical underpinning of experimental measurements is still lacking,… read more here.
Keywords: excitations magnesium; physics; magnesium porphyrin; asymmetry ... See more keywords
Local electronic excitations induced by low-velocity light ion stopping in tungsten
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review B"
DOI: 10.1103/physrevb.109.165123
Abstract: Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds promise,… read more here.
Keywords: low velocity; local electronic; excitations induced; velocity ... See more keywords
Electronic excitations in γ-Li2IrO3
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.95.045129
Abstract: We investigate the electronic properties of the three-dimensional stripyhoneycomb $\gamma$-Li$_2$IrO$_3$ via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of the optical conductivity. Our analysis of… read more here.
Keywords: electronic excitations; excitations li2iro3;
Calculation of Low-Lying Electronic Excitations of Magnesium Monofluoride: How Well Do Coupled-Cluster Methods Work?
Sign Up to like & getrecommendations! Published in 2024 at "Atoms"
DOI: 10.3390/atoms12080040
Abstract: Magnesium monofluoride is a polar molecule amenable to laser cooling which has caused renewed interest in its spectroscopy. In this work, we consider the case of three low-lying electronic excitations, namely X2Σ+→A2Π, X2Σ+→B2Σ+, X2Σ+→C2Σ+, using… read more here.
Keywords: low lying; magnesium monofluoride; calculation; lying electronic ... See more keywords