Related papers: Internal Structure of Metal Vacancies in Cubic Car…
We have investigated the trends in the formation of carbon vacancies in binary transition metal (TM) carbides using density functional calculations for two common TM carbide crystal structures, namely the B1 (rock-salt) and WC structure…
It has been widely accepted that the introduction of titanium carbides into titanium-based alloys can significantly enhance the oxidation resistance due to their superior physicochemical stability at elevated temperatures. The present study…
Layered materials tend to exhibit intriguing crystalline symmetries and topological characteristics based on their two dimensional (2D) geometries and defects. We consider the diffusion dynamics of positively charged ions (cations)…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
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…
The structure of QCD vacuum can be studied from first principles using lattice-regularized theory. This line of research entered a qualitatively new phase recently, wherein the space-time structure (at least for some quantities) can be…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
The thermodynamic and kinetic properties of mono and di-vacancy defects in cubic (para-electric) barium titanate are studied by means of density-functional theory calculations. It is determined which vacancy types prevail for given…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore…
Oxygen vacancies in two-dimensional metal-oxide structures garner much attention due to unique conductive, magnetic and even superconductive functionalities they induce. Ferroelectric domain walls have been a prominent recent example…
The topological structure of the QCD vacuum can be probed by monitoring the spatial localization of the low-lying Dirac eigenmodes. This approach can be pursued on the lattice, and unlike the traditional one requires no smoothing of the…
The most energetically favourable arrangement of low-density electrons in an infinite two-dimensional plane is the ordered triangular Wigner lattice. However, in most instances of contemporary interest one deals instead with finite clusters…
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…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. Using a mean field Hubbard model, we study the appearance of magnetic textures associated to removing a single atom…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…