Related papers: Self-passivation of vacancies in \alpha-PbO
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good…
The effect of 14 organic cations on the optical properties of the lead iodine perovskite is analyzed. The electronic and optical properties are obtained using first principles. The absorption coefficients are split into inter-atomic species…
We investigate arrays of three traps with two fermionic or bosonic atoms. The tunneling interaction between neighboring sites is used to prepare multi-site dark states for the empty site, i.e., the hole, allowing for the coherent…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Blend solid polymer electrolyte based on PEO, PVP complexed with lithium LiBOB were synthesized by solution cast technique and impact of LiBOB on the morphology, structure, and electrochemical properties is examined. The XRD and FESEM…
We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
The self-trapping phenomenon of Bose-Einstein condensates (BECs) in optical lattices is studied extensively by numerically solving the Gross-Pitaevskii equation. Our numerical results not only reproduce the phenomenon that was observed in a…
The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…
Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…
Similarities between alkali gases in optical lattices with non-integer occupation of the lattice sites and quantum crystals are explored. The analogy with the vacancy liquid (VL) provides an alternative explanation to the Mott transition…
We study the dynamics of bound pairs in the extended Hubbard model driven by a linear external field. It is shown that two interacting bosons or singlet fermions with nonzero on-site and nearest-neighbor interaction strengths can always…
Using a combination of density functional theory calculations with an on-site Coulomb repulsion term (DFT+$U$) and Boltzmann transport theory within the constant relaxation time approximation, we explore the effect of oxygen vacancies on…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
Extending recent work to finite temperatures, we calculate the Landau damping of a Bogoliubov excitation in an optical lattice, due to coupling to a thermal cloud of such excitations. For simplicity, we consider a 1D Bose-Hubbard model and…
We carry out bond-strength based analysis for the migration barrier ($E_{\rm B}$) of oxygen vacancies in rutile-type 3$d$ transition-metal dioxides by combining density-functional theory (DFT) and the bond-valence model. The covalent and…
Interfaces between (110) and (111)SrTiO3 (STO) single crystalline substrates and amorphous oxide layers, LaAlO3 (a-LAO), Y:ZrO2 (a-YSZ), and SrTiO3 (a-STO) become conducting above a critical thickness tc. Here we show that tc for a-LAO is…
We present a systematic and unifying treatment of the problem of spontaneous nucleation of particle-antiparticle pairs in a (2+1)-dimensional system due to a static and uniform electromagnetic-like field, in the presence of quantum…