Related papers: Point defects stabilise cubic Mo-N and Ta-N
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Stability of oxygen point defects in Ruddlesden-Popper oxides (La$_{1-x}$Sr$_{x}$)$_{2}$MO$_{4{\pm}{\delta}}$ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and…
In the framework of the relativistic mean field model with Thomas-Fermi approximation, we study the structures of low density nuclear matter in a three-dimensional geometry with reflection symmetry. The numerical accuracy and efficiency are…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
Given a natural number N, one may ask what configuration of N points on the two-sphere minimizes the discrete generalized Coulomb energy. If one applies a gradient-based numerical optimization to this problem, one encounters many…
We consider a phenomenological continuum theory for an extensile, overdamped active nematic liquid crystal, applicable in the dense regime. Constructed from general principles, the theory is universal, with parameters independent of any…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
Topological defects are an essential part of the structure and dynamics of all liquid crystals, and they are particularly important in experiments and simulations on active liquid crystals. In a recent paper, Vromans and Giomi [Soft Matter,…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
We report neutron inelastic scattering on single crystal 0.68Pb(Mg1/3Nb2/3O3)-0.32PbTiO3 (PMN-0.32PT), a relaxor ferroelectric material that lies within the compositional range of the morphotropic phase boundary (MPB). Data were obtained…
We investigate entropy minimization problems for quantum states subject to convex block-separable constraints. Our principal result is a quantitative stability theorem: under a natural confining (fixed-support) hypothesis, if a state has…
Tensor-multi-scalar theories (TMST) are among the most natural generalizations of Einstein's theory, they are mathematically self-consistent and free from pathologies. They pass through all the known observations but contrary to standard…
The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are…
A geometrical analysis of the stability of nuclei against deformations is presented. In particular, we use Catastrophe Theory to illustrate discontinuous changes in the behavior of nuclei with respect to deformations as one moves in the N -…
Nanoribbons of MoS$_2$ present a unique electronic structure that consists of a semiconducting bulk bounded by metallic edges; same holds for other Transition-Metal Dichalcogenides (TMDs) (Mo-,W-,S$_{2}$,Se$_{2}$). We perform…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…