Related papers: Defect processes in Be$_{12}$X Beryllides
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…
Here, we investigate the following key prediction of a thermodynamical model that interrelates the defect parameters with the bulk elastic and expansivity data: for various defect processes in a given matrix material, a proportionality…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Technological applications of novel metastable materials are frequently inhibited by abundant defects residing in these materials. Using first-principles methods we investigate the point defect thermodynamics and phase segregation in the…
Defects are a ubiquitous feature of ordered media. They have certain universal features, independent of the underlying physical system, reflecting their topological origins. While the topological properties of defects are robust, they…
Beryllium is not destroyed as easily as Li, so the abundances of Li and Be together can tell us more about the internal physical processes in stars than either element can alone. We have obtained high-resolution (45,000) and high…
An extensive search for low-energy lithium defects in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method shows that the four-lithium-atom substitutional point defect is…
Changes in temperature or stress state may induce reversible B2$\leftrightarrow$(R)$\leftrightarrow$ B19' martensitic transformations and associated shape memory effects in close-to-stoichiometric nickel-titanium (NiTi) alloys. Recent…
We consider a phenomenological continuum theory for an extensile, overdamped active nematic liquid crystal, applicable in the dense regime. Constructed from general principles, the theory is universal, with parameters independent of any…
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is deficient, which greatly restricts their applications within a…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
We investigate the impact of disorder in the form of impurity scattering on a generalized version of the circular photogalvanic effect (CPGE) in Weyl semimetals where the frequency detuning between the two orthogonally polarized beams is…
The formalism of Ursell operators provides a self-consistent integral equation for the one-particle reduced operator. In three dimensions this technique yields values of the shift in the Bose-Einstein condensation (BEC) transition…