Related papers: Point defects stabilise cubic Mo-N and Ta-N
Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…
The stability of a class of electrically charged fluid spheres under radial perturbations is studied. Among these spheres there are regular stars, overcharged tension stars, regular black holes, quasiblack holes, and quasinonblack holes,…
We report a facile `metric' for the identification of structurally and dynamically (positive definite phonon structure) stable inorganic compounds. The metric considers charge-imbalance within the local substructures in crystalline…
Topological defects in active liquid crystals can be confined by introducing gradients of activity. Here, we examine the dynamical behavior of two defects confined by a sharp gradient of activity that separates an active circular region and…
The nematic-superconductor state is an example of a quantum liquid crystal that breaks gauge as well as rotation invariance. It was conjectured to exist in the pseudogap regime of the cuprates high $T_c$ superconductors. The…
We study the stability of standing-waves solutions to a scalar non-linear Klein-Gordon equation in dimension one with a quadratic-cubic non-linearity. Orbits are obtained by applying the semigroup generated by the negative complex unit…
We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a…
For an anisotropic euclidean $\phi^4$-theory with two interactions $[u (\sum_{i=1^M {\phi}_i^2)^2+v \sum_{i=1}^M \phi_i^4]$ the $\beta$-functions are calculated from five-loop perturbation expansions in $d=4-\varepsilon$ dimensions, using…
We study the statics and the dynamics of domain patterns in proper hexagonal-orthorhombic ferroelastics; these patterns are of particular interest because they provide a rare physical realization of disclinations in crystals. Both our…
Using hydrodynamic approach, it is shown that the properties of a marginally stable collisionless stellar disc resemble those of a thermodynamic system undergoing a gas--liquid phase transition. The maximum in Toomre's stability diagram,…
We theoretically study the structural stability of $R$Fe$_{12}$ with the ThMn$_{12}$ structure ($R$: rare-earth elements, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Lu, Y, or Sc, or group-IV elements, Zr or Hf) based on density functional theory.…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
The study of liquid crystals at equilibrium has led to fundamental insights into the nature of ordered materials, as well as to practical applications such as display technologies. Active nematics are a fundamentally different class of…
Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
It is suggested that the substitutional nitrogen in diamonds bonded to three of the surrounding carbon atoms instead of four. This proposed electron configuration of the defect is deduced from previous experiments and theoretical…
We present a unified approach for qualitative and quantitative analysis of stability and instability dynamics of positive bright solitons in multi-dimensional focusing nonlinear media with a potential (lattice), which can be periodic,…
The phenomenology of glass-forming liquids is often described in terms of their underlying, high-dimensional potential energy surface. In particular, the statistics of stationary points sampled as a function of temperature provides useful…
We consider the resonant system of amplitude equations for the conformally invariant cubic wave equation on the three-sphere. Using the local bifurcation theory, we characterize all stationary states that bifurcate from the first two…
Using a carefully justified development of Debye-Huckel theory for highly asymmetric electrolytes, one finds that a region of expanded phase instability, or miscibility gap, can appear for charge-stabilised colloidal suspensions at high…