Related papers: Point defects stabilise cubic Mo-N and Ta-N
We investigate the stability of MnPb$_{2}$Bi$_{2}$Te$_{6}$ (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of…
A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
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…
We study stability and structure of quark matters as a function of density in a framework of molecular dynamics (MD). Using appropriate effective interactions and the frictional cooling method, we search for the minimum energy of the…
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 phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
In this work we present ab initio calculations of the formation energies and stability of different types of multi-vacancies in carbon nanotubes. We demonstrate that, as in the case of graphene, the reconstruction of the defects has drastic…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge about their atomic configuration. In particular, the C content…
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
The control of the stoichiometry of Li$_{1+x}$Zn$_{2-y}$Mo$_3$O$_8$ was achieved by the solid-state-reaction. We found that the best sample that has the chemical composition Li$_{0.95(4)}$Zn$_{1.92(8)}$Mo$_3$O$_8$ was obtained from the…
We study the stability of the O(N) fixed point in three dimensions under perturbations of the cubic type. We address this problem in the three cases $N=2,3,4$ by using finite size scaling techniques and high precision Monte Carlo…
Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase $Ti_2GeC$ and $Ti_3GeC_2$ compounds. Ge vacancy with formation energy of 2.87 eV was the most…
Under proper growth conditions, ordered and uniform Mn nanodots were fabricated on the Si(111)-7x7 surface without the presence of a wetting layer. Furthermore, the Mn nanodots deposited onto the elevated substrates were observed to occupy…
The magnetic and structural properties of MnAs are studied with ab initio methods, and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and on the amount of…
We study the stable behaviour of discrete dynamical systems where the map is convex and monotone with respect to the standard positive cone. The notion of tangential stability for fixed points and periodic points is introduced, which is…
Molecular gas disks are generally Toomre stable ($Q_T>$1) and yet clearly gravitationally unstable to structure formation as evidenced by the existence of molecular clouds and ongoing star formation. This paper adopts a 3D perspective to…