相关论文: Defect processes in Be$_{12}$X Beryllides

The presence of a point defect typically breaks the stoichiometry in a semiconductor. For example, a vacancy on an A-site in an AB compound makes the crystal B-rich. As the stoichiometry changes, so do the chemical potentials. While the…

Recent experiments on non-magnetic Weyl semimetals have seen separate bulk and surface superconductivity in Weyl semimetals, which raises the question of whether the surface Fermi arcs can support intrinsic superconductivity while the bulk…

The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO and SrO with various metals and different terminations are investigated by density functional supercell calculations. The oxide bands are corrected for their…

Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some debates and uncertainties about the effect of excess PbI2 on…

Continuing the arguments in Paper I (arXiv: cond-mat/0405487), we model the temperature dependence of interstitial defects in a surface-free face-centered-cubic (fcc) elemental crystal and obtain the free energy and correlation behavior…

Gapless Weyl semimetals (WSMs) are a novel class of topological materials that host massless Weyl fermions as their low-energy excitations. When the Weyl cone is tilted, the Lorentz invariance is broken and the Lifshitz transition drives…

The connection between quantized vortices and dark solitons in a long and thin, waveguide-like trap geometry is explored in the framework of the non-linear Schr\"odinger equation. Variation of the transverse confinement leads from the…

We establish weak well-posedness for critical symmetric stable driven SDEs in R d with additive noise Z, d $\ge$ 1. Namely, we study the case where the stable index of the driving process Z is $\alpha$ = 1 which exactly corresponds to the…

We construct a phase diagram of the parent compound Fe1+xTe as a function of interstitial iron x in terms of the electronic, structural, and magnetic properties. For a concentration of x < 10%, Fe1+xTe undergoes a "semimetal" to metal…

[abridged] Previous analyses of lithium abundances in main sequence and red giant stars have revealed the action of mixing mechanisms other than convection in stellar interiors. Beryllium abundances in stars with lithium abundance…

We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…

We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…

We apply the homotopy group theory in classifying the topological defects in atomic spin-1 and spin-2 Bose-Einstein condensates. The nature of the defects depends crucially on the spin-spin interaction between the atoms. We find the…

Trapped degenerate dipolar Bose and Fermi gases of cylindrical symmetry with the polarization vector along the symmetry axis are only stable for the strength of dipolar interaction below a critical value. In the case of bosons, the…

An optical speckle potential is used to investigate the static and dynamic properties of a Bose-Einstein condensate in the presence of disorder. For strong disorder the condensate is localized in the deep wells of the potential. With…

Weyl semimetals have been intensely studied as a three dimensional realization of a Dirac-like excitation spectrum where the conduction bands and valence bands touch at isolated Weyl points in momentum space. Like in graphene, this property…

We employ \textit{ab initio} calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are predicted to be more…

The Brillouin zone of the clean Weyl semimetal contains points at which the density of states (DoS) vanishes. Previous work suggested that below a certain critical concentration of impurities this features is preserved including in the…

High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…

We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…