Related papers: Correlation-induced corrections to the band struct…
We present a symmetry analysis of electronic bandstructure including spin-orbit interaction close to the insulating gap edge in monolayer black phosphorus ('phosphorene'). Expressions for energy dispersion relation and spin-dependent…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
The occurrence of superconducting and insulating phases is well-established in twisted graphene bilayers, and they have also been reported in other arrangements of graphene layers. We investigate three such arrangements: untwisted AB…
We present a first-principles-based many-body typical medium dynamical cluster approximation method for characterizing electron localization in disordered structures. This method applied to monolayer hexagonal boron nitride shows that the…
When two-dimensional crystals are brought into close proximity, their interaction results in strong reconstruction of electronic spectrum and local crystal structure. Such reconstruction strongly depends on the twist angle between the two…
We find that for simple metal clusters a single-electron description of the ground state employing self-interaction correction (SIC) in the framework of local-density approximation strongly contaminates the high energy photoionization cross…
Electron correlation effects play a key role in stabilising two-electron atoms near the critical nuclear charge, representing the smallest charge required to bind two electrons. However, deciphering the importance of these effects relies on…
Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)_infinity and (HCl)_infinity. We employ series of correlation consistent basis sets up to quintuple zeta…
Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a first-principles method, we investigate the electronic…
Van der Waals heterostructures employing graphene and hexagonal boron nitride (hBN) crystals have emerged as a promising platform for plasmonics thanks to the tunability of their collective modes with carrier density and record values for…
We investigate temperature-dependent spectral properties of a single defect in hexagonal boron nitride (hBN). We observe a sharp zero-phonon line (ZPL) emission accompanied by Stokes and anti-Stokes optical phonon sidebands assisted by the…
We present self-consistent calculations of electron transport in graphene nanoconstrictions within the Hartree approximation. We consider suspended armchair ribbons with V-shaped constrictions having perfect armchair or zigzag edges as well…
After a brief discussion of the structural trends which appear with increasing number of atoms in B cages, a one-to one correspondence between the connectivity of B cages and C cage structures will be proposed. The electronic level spectra…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
The recently observed unconventional ferroelectricity in AB bilayer graphene sandwiched by hexagonal Boron Nitride (hBN) presents a new platform to manipulate correlated phases in multilayered van der Waals heterostructures. We present a…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…