Related papers: Point Defects in Two-Dimensional RuCl3
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
The van der Waals magnets CrX$_3$ (X = I, Br, and Cl) exhibit highly tunable magnetic properties and are promising candidates for developing novel two-dimensional (2D) magnetic devices such as magnetic tunnel junctions and spin tunneling…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
The transition from a nematic to an isotropic state in a self-closing spherical liquid crystal shell with tangential alignment is a stimulating phenomenon to investigate, as the topology dictates that the shell exhibits local isotropic…
The latest discovery of ferromagnetism in atomically thin films of semiconductors Cr$_2$Ge$_2$Te$_6$ and CrI$_3$ has unleashed numerous opportunities for fundamental physics of magnetism in two-dimensional (2D) limit and also for…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
Pyrochlore systems are ideally suited to the exploration of geometrical frustration in three dimensions, and their rich phenomenology encompasses topological order and fractional excitations. Classical spin ices provide the first context in…
The idea of magnetic monopoles in spin ice has enjoyed much success at intermediate temperatures, but at low temperatures a description in terms of monopole dynamics alone is insufficient. Recently, numerical simulations were used to argue…
The magnetic properties of CrI$_3$ monolayers, which were recently measured, have been investigated considering electronic repulsion and localization effects in Cr 3d orbitals. In this study, we propose a DFT approach using Hubbard U…
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…
Tungsten trioxide (WO$_3$) is a paradigmatic electrochromic material, whose peculiar optical properties in the presence of oxygen vacancies or intercalated alkali atoms have been observed and investigated for a long time. In this paper we…
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…
The crystal structures of the triangular lattice, layered anhydrous alums KCr(SO4)2, RbCr(SO4)2 and KAl(SO4)2 are characterized by X-ray and neutron powder diffraction at temperatures between 1.4 and 773 K. The compounds all crystallize in…
With an ongoing discussion on the oxygen diffusion along crystal defects remaining, it is difficult to study this phenomenon in Al containing intermetallic materials due to its rapid and passivating oxide formation. We report here the…
Defects arise when nematic liquid crystals are under topological constraints at the boundary. Recently the study of defects has drawn a lot of attention. In this paper, we investigate the relationship between two-dimensional defects and…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
The formation and electronic properties of nitrogen-related defect complexes in $\beta-Ga_2O_3$ are investigated using first-principles calculations. Starting from the energetically favorable $N_{i9}-N_{OI}$ configuration, nitrogen atoms…
We report magnetic, thermodynamic, thermal expansion, and on detailed optical experiments on the layered compound $\alpha$-RuCl$_3$ focusing on the THz and sub-gap optical response across the structural phase transition from the monoclinic…
Ideal crystals are fully ordered, but real-world crystals always contain defects breaking translational symmetry. Random defects in crystals have important implications and they e.g. provide the foundation for semiconductor-based electronic…