相关论文: Computational Studies on Structural and Excited St…

Leaf colors of a plant can be used to identify stress level due to its adaptation to environmental change. For most leaves green-related colors are sourced from chlorophyll a and b. Chlorophyll concentration is normally measured using a…

Using dc transport and wide-band spectroscopic ellipsometry techniques, we study localization effects in the disordered metallic Ta interlayer of different thickness in the multilayer films (MLFs) (Ta - FeNi)_N grown by rf sputtering…

Topological nodal-line semimetals are characterized by symmetry-protected one-dimensional band-touching lines or loops, which give rise to their peculiar Fermi surfaces at low energies. Furthermore, if time-reversal or inversion symmetry…

Infrared and Raman spectra of the three chiral molecular conductors (EDT-TTF-OX)_2AsF_6, comprising two salts based on enantiopure EDT-TTF-OX donor molecules and one based on their racemic mixture, have been measured as a function of…

We study Bromine and Chlorine chemisorption on a Ag(100) surface, using a lattice-gas model and the quantum-mechanical Density Functional Theory (DFT) method. In this model the Br and Cl ions adsorb at the fourfold hollow sites of the…

Intensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magnetic dipole-allowed transitions to low-lying excited states…

Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…

Low-energy electronic properties of ABC-stacked graphite are studied by the tight-binding model. There are linear and parabolic bands with and without degeneracy. They show strongly anisotropic dispersions. ABC-stacked grahite is a…

In this work, density functional theory (DFT) is used to find out the ground state structures of A2AuScX6 (A= Cs, Rb; X= Cl, Br, I) double Perovskite (DP) halides for the first time. The DP A2AuScX6 halides were studied for their structural…

Molecular systems containing donor-bridge-acceptor sites or molecular antennas constitute promising candidates for organic photovoltaic device implementation. Photo-induced electron transfer in multi-chromophore molecular systems is defined…

The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical…

We address the concomitant metal-insulator transition (MIT) and antiferromagnetic ordering in the novel pyrochlore iridate Eu2Ir2O7 by combining x-ray absorption spectroscopy, x-ray and neutron diffractions and density functional theory…

In heavy-fermion compounds, f electrons show both itinerant and localized behaviour depending on the external conditions, and the hybridization between localized f electrons and itinerant conduction bands gives rise to their exotic…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…

The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition…

DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the…

In time-resolved pump-probe vibrational spectroscopy the internal stretch mode of polar molecules is utilized as a key observable to characterize the ultrafast dynamics of adsorbates on surfaces. The adsorbates non-adiabatic intermode…

Non-adiabaticity in adsorption on metal surfaces gives rise to a number of measurable effects, such as chemicurrents and exo-electron emission. Here we present a quantitative theory of chemicurrents on the basis of ground-state…

Topologically nontrivial materials host protected edge states associated with the bulk band inversion through the bulk-edge correspondence. Manipulating such edge states is highly desired for developing new functions and devices practically…

We present a modified version of the Judd-Ofelt theory, which describes the intensities of f-f transitions by trivalent lanthanide ions (Ln$^{3+}$) in solids. In our model, the properties of the dopant are calculated with well-established…