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

First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…

Various experimental techniques, have revealed that the predominant intrinsic point defects in BaF$_2$ are anion Frenkel defects. Their formation enthalpy and entropy as well as the corresponding parameters for the fluorine vacancy and…

In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…

The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…

Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…

Results of our shell-model calculations concerning the determination of empirical parameters of inter-ionic potentials and the formation energies of point defects in LiNbO3 are presented. We employed the relaxed fitting method which is…

Zirconolite, CaZrTi2O7, is a proposed ceramic for the use in disposal of highly active nuclear waste. Density functional theory (DFT) has been used, in conjunction with a random search technique, to identify the stable interstitial sites…

Type II Weyl semimetal, a three dimensional gapless topological phase, has drawn enormous interest recently. These topological semimetals enjoy overtilted dispersion and Weyl nodes that separate the particle and hole pocket. Using…

The formation energies and transition energy levels of native defects in hexagonal BN have been studied by first-principles calculations based on hybrid density functional theory (DFT) together with an empirical dispersion correction of…

We investigate within a self-consistent theory the molecular instabilities arising in the normal state of a homogeneous degenerate Fermi gas, covering the whole BEC-BCS crossover. These are the standard instability for molecular formation,…

The present work is devoted to the investigation of the interaction between vortices (topological defects) and site-impurities (structural defects) in the 2D XY model and its influence on the well-known properties of the pure system. The…

At the atomic scale, uranium-plutonium mixed oxides (U,Pu)O_2 are characterized by cationic chemical disorder, which entails that U and Pu cations are randomly distributed on the cation sublattice. In the present work, we study the impact…

Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…

Interstitials and vacancies in the Abrikosov phase of clean Type II superconductors are line imperfections, which cannot extend across macroscopic equilibrated samples at low temperatures. We argue that the entropy associated with line…

Stability of oxygen point defects in Ruddlesden-Popper oxides (La$_{1-x}$Sr$_{x}$)$_{2}$MO$_{4{\pm}{\delta}}$ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and…

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…

The existence and the regularity results obtained in [37] for the variational model introduced in [36] to study the optimal shape of crystalline materials in the setting of stress-driven rearrangement instabilities (SDRI) are extended from…

We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all…

The density and correlations of topological defects are investigated numerically in a model of a d=2 elastic medium subject to a periodic quenched random potential. The computed density of defects decreases approximately exponentially with…

Zirconia (ZrO2) is an important material with technological applications which are affected by point defect physics. Ab-initio calculations are performed to understand the structural and electronic properties of oxygen vacancies and…