相关论文: Experimental and theoretical electronic structure …
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
Non-resonant inelastic x ray scattering (NIXS) experiments have been performed to probe the 5d-5f electronic transitions at the uranium O(4,5) absorption edges in uranium dioxide. For small values of the scattering vector q, the spectra are…
Recent experimental measurements, without any theoretical guidance, showed that isotropic polarization response can be achieved by increasing the number of QD layers in a QD stack. Here we analyse the polarization response of multi-layer…
The electronic wavefunctions of an atom or molecule are affected by its interactions with its environment. These interactions dictate electronic and optical processes at interfaces, and is especially relevant in the case of thin film…
Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
The extension of ab-initio methods like density functional theory (DFT) to quantum dot (QD) geometries has enabled researchers to explore relationships between QD surface termination and electronic structure. However, fully utilizing the…
The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…
Lamellar structures of transition metal phosphorus trisulfides possess strong intralayer bonding, albeit adjacent layers are held by weak van der Waals interactions. Those compounds received enormous interest due to their unique combination…
We present a novel relativistic density-functional approach to modeling quark matter with a mechanism to mimic confinement. The quasiparticle treatment of quarks provides their suppression due to a large quark selfenergy already at the…
GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a…
We have investigated the electronic structure of Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…
Photoelectron spectroscopy is a powerful method that provides insight into the quantum mechanical properties of a wide range of systems. The ionized electron wavefunction carries information on the structure of the bound orbital, the ionic…
Two-dimensional (2D) van der Waals (vdW) materials with lower symmetry (triclinic, monoclinic or orthorhombic) exhibit intrinsic anisotropic in-plane structure desirable for future optoelectronic surface operating devices. Herein, we report…
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…
Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
Studies of the electronic spectral function in cuprates by Angle-Resolved Photo-Emission Spectroscopy reveal unusual features in the pseudogap phase that persist in the superconducting phase. We address here these observations based on the…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We develop an energy-space density matrix framework to investigate the interaction of extremely short optical pulses (ESPs) with transparent conducting oxides (TCOs). This approach captures not only electron populations, material…