Related papers: Coordination defects in a-Si and a-Si:H : a charac…
By exploiting the correlation between charge and spin polarisation asymmetries in t-tbar, we show that combining the two observables could identify the presence of quasi-degenerate states in a resonant signal at the LHC. As an example, we…
Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the…
In this paper the phase diagram of high $T_{c}$ cuprates is {\it qualitatively} studied in the context of competing orders: antiferromagnetism, d-wave superconductivity and $d$-density wave. {\it Local} correlation functions are estimated…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
The model of strongly correlated electrons with the correlated hopping term and an additional interaction between holes $V$ is solved exactly in one dimension at a special point where the number of hole pairs is conserved. As a function of…
Hydrogen incorporation in diluted nitride semiconductors dramatically modifies the electronic and structural properties of the crystal through the creation of nitrogen-hydrogen complexes. We report a convergent beam electron-diffraction…
Using a scenario of a hybridized mixture of localized bipolarons and conduction electrons, we demonstrate for the latter the simultaneous appearance of a pseudogap and of strong incoherent contributions to their quasi-particle spectrum…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
An general survey of the superconducting (SC) gap study in the title compounds by point-contact (PC) spectroscopy is presented. The SC gap was determined from dV/dI of PCs employing the well-known theory of conductivity for normal…
Topological phases of matter can support fractionalized quasi-particles localized at topological defects. The current understanding of these exotic excitations, based on the celebrated bulk-defect correspondence, typically relies on crude…
We compute the electronic structure of acceptor clusters in silicon by using three methods to include electron correlations: the full configuration interaction, the Heitler-London approximation, and the unrestricted Hartree-Fock method. We…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…
The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication $O$-band,…
Understanding defect-phonon interactions in solid-state devices is crucial for improving our current knowledge of quantum platforms. In this work, we develop first-principles calculations for a defect composed of two spin-$1/2$ particles…
In this paper we continue our analysis of the interplay between the pairing and the non-Fermi liquid behavior in a metal for a set of quantum-critical (QC) systems with an effective dynamical electron-electron interaction $V(\Omega_m)…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence…
We consider possible routes to superconductivity in hydrated cobaltates Na_xCoO_2.yH_2O on the basis of the t-J-V model plus phonons on the triangular lattice. We studied the stability conditions for the homogeneous Fermi liquid (HFL) phase…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…