Related papers: Structure and electron bands of phosphorus allotro…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
We report theoretical electronic structure of Fibonacci superlattices of narrow-gap III-V semiconductors. Electron dynamics is accurately described within the envelope-function approximation in a two-band model. Quasiperiodicity is…
We classify the different phases by the "pole-zero mechanism" for a holographic fermionic system which contains a dipole coupling with strength $p$ on a Q-lattice background. A complete phase structure in $p$ space can be depicted in terms…
Multiferroic particulate composites have been fabricated by taking the morphotropic phase boundary composition of ferroelectric phase Bi(Ni1/2Ti1/2)O3-PbTiO3 and magnetic phase (Ni,Zn)Fe2O4. The ferroelectric phase has coexisting monoclinic…
We study the interlayer pairing states in layered systems of two different 2d electronic subsystems, one with relativistic linear and the other with non-relativistic parabolic spectrum. The complex order parameter of the paired state has a…
Metal halide perovskites APbX3 (A+ = FA+ (formamidinium), MA+ (methylammonium) or Cs+, X- = I-, Br-) are considered as prominent innovative components in nowadays perovskite solar cells. Crystallization of these materials is often…
Although ferroelectric materials are characterised by their parallel arrangement of electric dipoles, in the right boundary conditions these dipoles can reorganize themselves into vortices, antivortices and other non-trivial topological…
We carry out a detailed numerical study of the three-band Hubbard model in the underdoped region both in the hole- as well as in the electron-doped case by means of the variational cluster approach. Both the phase diagram and the low-energy…
We analyze the phase diagram for a system of weakly-coupled electrons having an electron- and a hole-band with imperfect nesting. Namely, both bands have spherical Fermi surfaces, but their radii are slightly different, with a mismatch…
The structural characteristics of the perovskite- based ferroelectric Pb(Zn1/3Nb2/3)O3-9%PbTiO3 at the morphotropic phase boundary (MPB) region (x≃0.09) have been analyzed. The analysis is based on the symmetry adapted free energy…
Numerous efforts have been devoted to reveal exotic semimetallic phases with topologically non-trivial bulk and/or surface states in materials with strong spin-orbit coupling. In particular, semimetals with nodal line Fermi surface (FS)…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
We discuss spectra calculated for the 2D Hubbard model in the intermediate coupling regime with the dynamical cluster approximation, which is a non-perturbative approach. We find a crossover from a normal Fermi liquid with a Fermi surface…
By combining bulk sensitive soft-X-ray angular-resolved photoemission spectroscopy and accurate first-principles calculations we explored the bulk electronic properties of WTe$_2$, a candidate type-II Weyl semimetal featuring a large…
Phase transitions in systems described by Bose-Fermi-Hubbard model on a lattice with two nonequivalent sublattices are investigated in this work. The case of hard-core bosons is considered and pseudospin formalism is used. Phase diagrams…
We investigate magnetism and band structure engineering in Moir\'e superlattice of blue phosphorus ($\beta$-P) and grey arsenene ($\beta$-As) bilayers, using \textit{ab initio} calculations. The electronic states near the valence and…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
Bogoliubov quasiparticles are a coherent electron-hole quantum superposition which typically, for time-reversal symmetric superconductors, exhibit a spectral distribution with particle-hole symmetry. Here, we demonstrate that in…
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…