Related papers: Point defects stabilise cubic Mo-N and Ta-N
We investigate experimentally and numerically the defect configurations emerging when a cholesteric liquid crystal is confined to a spherical shell. We uncover a rich scenario of defect configurations, some of them non-existent in nematic…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
La1-xCaxMnO3+delta and La1-xNaxMnO3+delta samples with well defined cation molecularity and oxygen contents are analyzed with XRPD, electrical conductivity, electron paramagnetic resonance and static magnetization measurements. Point…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
The profiles of narrow lattice solitons are calculated analytically using perturbation analysis. A stability analysis shows that solitons centered at a lattice (potential) maximum are unstable, as they drift toward the nearest lattice…
Both even- and odd-numbered neutral carbon clusters Cn (n = 2-10) are systematically studied using the energy minimization method and the modified Brenner potential for the carbon-carbon interactions. Many stable configurations were found…
Observations suggest that configurations of points on a sphere that are stable with respect to a Riesz potential distribute points uniformly over the sphere. Further, these stable configurations have a local structure that is largely…
A stable soliton configuration for a nucleon emerges when the nucleon stability and $\Sigma_N$ term discrepancy problems are studied semi-quantitatively within a local theory developed recently. The approach developed here goes beyond the…
Active materials are capable of converting free energy into directional motion, giving rise to striking dynamical phenomena. Developing a general understanding of their structure in relation to the underlying non-equilibrium physics would…
We computed the phase diagram for a system of model anisotropic particles with six attractive patches in an octahedral arrangement. We chose to study this model for a relatively narrow value of the patch width where the lowest-energy…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
In a joint theoretical and experimental investigation we show that a series of transition metals with strained body-centered cubic lattice ---W, Ta, Nb, and Mo--- host surface states that are topologically protected by mirror symmetry. Our…
The terms of topological and quantum stabilities of low-dimensional crystalline carbon lattices with multiple non-equivalent sublattices are coined using theoretical analysis, multilevel simulations, and available experimental structural…
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be manipulated optically. New theoretical methods are needed…
Alloying elements play an important role in the design of plasma facing materials with good comprehensive properties. Based on first-principles calculations, the stability of alloying element W and its interaction with vacancy defects in…
We present further no-go theorems for classical de Sitter vacua in Type II string theory, i.e., de Sitter constructions that do not invoke non-perturbative effects or explicit supersymmetry breaking localized sources. By analyzing the…
With the use of the band structure calculations we demonstrate that previously reported [Nat. Materials {\bf 3}, 48 (2004)] experimental crystal and magnetic structures for NaMn$_7$O$_{12}$ are inconsistent with each other. The optimization…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems. We clarify the stable position (SiC side, SiO$_{\rm 2}$ side, or just at the…