Related papers: On structure-stabilizing electronic interferences …
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
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 review the recent developments which had taken place in the domain of quasi one dimensional BECs from the viewpoint of integrability. To start with, we consider the dynamics of scalar BECs in a time independent harmonic trap and observe…
Using ab-initio calculations we reveal the nature of the insulating phase recently found experimentally in monolayer 1T-NbSe$_2$. We find soft phonon modes in a large parts of the Brillouin zone indicating the strong-coupling nature of a…
The emergent properties of quantum materials, such as symmetry-broken phases and associated spectral gaps, can be effectively manipulated by ultrashort photon pulses. Impulsive optical excitation generally results in a complex…
Superconductivity induced structures in the electronic Raman spectra of high-Tc superconductors are computed using the results of ab initio LDA-LMTO three-dimensional band structure calculations via numerical integrations of the mass…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
We consider quantum wire arrays consisting of GaAs rods embedded in Al$_{x}$Ga$_{1-x}$As and disposed in sites of a square or triangular lattice. The electronic and hole spectra around the conduction band bottom and the valence band top are…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
Electronic structure and electron correlations of the Hubbard model on the Beta-Mn lattice have been investigated on the basis of the momentum dependent local ansatz wavefunction method. It is found that the electrons on the Beta-Mn lattice…
We use a functional renormalization group approach to study the instabilities due to electron-electron interactions in a bilayer honeycomb lattice model with AA stacking, as it might be relevant for layered graphene with this structure.…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Crystal structures of simple metals and binary alloy phases based on the close-packed hexagonal structure are analyzed within the model of Fermi sphere-Brillouin zone interactions to understand distortions and superlattices. Examination of…
Based on the mean-field method applied either to the extended single-band Hubbard model or to the single-band Peierls-Hubbard Hamiltonian we study the stability of both site-centered and bond-centered charge domain walls. The difference in…