Related papers: Valence-band mixing in first-principles envelope-f…
Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d "semicore" states. The relative energies of these states with respect to the top of the S 3p valence…
The diamond and zinc-blende semiconductors are well-known and have been widely studied for decades. Yet, their electronic structure still surprises with unexpected topological properties of the valence bands. In this joint theoretical and…
Antimonide type II superlattices is expected to overtake HgCdTe as the preferred materials for infrared detection due to their excellent photoelectric properties and flexible and adjustable band structures. Among these compounds, InAs/GaSb…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
We study the electronic structure of a new type of Fibonacci superlattice based on Si $\delta$-doped GaAs. Assuming that $\delta$-doped layers are equally spaced, quasiperiodicity is introduced by selecting two different donor…
In contrast to single-component superconductors, which are described at the level of Ginzburg-Landau theory by a single parameter \kappa and are divided in type-I \kappa<1/\sqrt{2} and type-II \kappa>1/\sqrt{2} classes, two-component…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…
The concept of valence bond resonance plays a fundamental role in the theory of the chemical bond and is believed to lie at the heart of many-body quantum physical phenomena. Here we show direct experimental evidence of a time-resolved…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
We consider rectangular graph superlattices of sides l1, l2 with the wavefunction coupling at the junctions either of the delta type, when they are continuous and the sum of their derivatives is proportional to the common value at the…
We present a method which allows to include narrow-band correlation effects into the description of both valence and core states and we apply it to the prototypical case of nickel. The results of an ab-initio band calculation are used as…
We propose a superconducting-circuit architecture that realizes a compact U(1) lattice gauge theory using the intrinsic infinite-dimensional Hilbert space of phase and charge variables. The gauge and matter fields are encoded directly in…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
We study the interplay between electronic interactions and quasiperiodicity in a one-dimensional narrow-band system, focusing on ground-state and low-energy excitation properties. Using band projection as low-energy effective approach, we…
We present a many body analysis of the multi-band Kondo lattice model. The study is then combined with the first principles TB-LMTO band structure calculations, in order to investigate the temperature dependent correlation effects in the…
We study superconductivity in the Hubbard model on various quasi-one-dimensional lattices with coexisting wide and narrow bands originating from multiple sites within a unit cell, where each site corresponds to a single orbital. The systems…
We study superconductivity and superfluid weight of the two-dimensional $\alpha$-$\mathcal{T}_3$ lattice with on-site asymmetries, hosting an isolated quasi-flat band with tunable bandwidth via a parameter $\alpha$. Within a mean-field…