Related papers: Point defects stabilise cubic Mo-N and Ta-N
Stability is an essential problem in theoretical and experimental studies of solitons in nonlinear media with fractional diffraction, which is represented by the Riesz derivative with Levy index (LI) taking values LI < 2. Fractional…
Topological defects play a central role in the formation and organization of various biological systems. Historically, such nonequilibrium defects have been mainly studied in the context of homogeneous active nematics. Phase-separated…
We have systematically studied the mechanical stability of all noble metal carbides with the rock-salt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC,…
Topological defects in systems with liquid-crystalline order are crucial in determining their large-scale properties. In active systems, they are known to have properties impossible at equilibrium: for example, $+1/2$ defects in…
Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72<x<1.00) is…
We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be…
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are…
We use the density-functional calculations to investigate the compositional dependence of the lattice constant of (Ga,Mn)As containing various native defects. The lattice constant of perfect mixed crystals does not depend much on the…
Whenever a symmetry in the ground state of a system is broken, topological defects will exist. These defects are essential for understanding phase transitions in low dimensional systems[1]. Excitingly in some unique condensed matter systems…
Topological defects are ubiquitous on surfaces with orientational order fields. Here, we study equilibrium states generated by the feedback between geometry and nematic order on fluid membranes with an integer topological defect. When the…
In contrast to bulk materials, nanoscale crystal growth is critically influenced by size- and shape-dependent properties. However, it is challenging to decipher how stoichiometry, in the realm of mixed-valence elements, can act to control…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
To enhance the understanding of the behavior of active nematic, it is important to understand the behavior of topological defects. In this paper, we study the configuration of topological defects of a two-dimensional active nematic around a…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Motivated by experiments in electroconvection in nematic liquid crystals with homeotropic alignment we study the coupled amplitude equations describing the formation of a stationary roll pattern in the presence of a weakly-damped mode that…
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…
The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ion - vacancy complexes are promising qubit…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
High- and medium-entropy nitride coatings from the Cr-Hf-Mo-Ta-W-N system were studied using ab initio calculations and experiments to clarify the role of entropy and individual elements in phase stability, microstructure, and…