相关论文: Assessing the stability fields of molecular and po…

We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with…

For a newly discovered iron-based high T_c superconducting parent material KFe2Se2, we present an effective three-dimensional five-orbital tight-binding model by fitting the band structures. The three t2g-symmetry orbitals of the five Fe 3d…

We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…

We discuss the stability of three- and four-particle system interacting by pure Coulomb interactions, as a function of the masses and charges of the particles. We present a certain number of general properties which allow to answer a…

Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…

Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$, Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from…

Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…

We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…

We consider the motion of point masses given by a natural extension of Newtonian gravitation to spaces of constant positive curvature. Our goal is to explore the spectral stability of tetrahedral orbits of the corresponding 4-body problem…

We study the global influence of curvature on the free energy landscape of two-dimensional binary mixtures confined on closed surfaces. Starting from a generic effective free energy, constructed on the basis of symmetry considerations and…

We consider static charged fluid spheres with a cosmological constant. We assume a polytropic equation of state, $p \propto \rho^\Gamma$, and a power law charge distribution, $q\propto r^n$. Using this, we convert the generalised…

The aim of this paper is two-fold. First, via a phenomenological consideration I show that, equally with the conventional phases (body-centred cubic, hexagonal planar and lamellar), such non-conventional phases as simple cubic,…

We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…

This paper investigates stable cohomotopy groups in codimensions two and three from complementary algebraic and geometric viewpoints. For general CW complexes, we give a complete characterization of stable cohomotopy in codimension two and…

The paper gathers and unifies mechanical stability conditions for all symmetry classes of 3D and 2D materials under arbitrary load. The methodology is based on the spectral decomposition of the fourth-order stiffness tensors mapped to…

We study the dynamics in the neighborhood of simple and double unstable periodic orbits in a rotating 3D autonomous Hamiltonian system of galactic type. In order to visualize the four dimensional spaces of section we use the method of color…

We present the results of the magnetic and specific heat measurements on V4 tetrahedral-cluster compound GaV4S8 between 2 to 300K. We find two transitions related to a structural change at 42K followed by ferromagnetic order at 12K on…

Skeletal polyhedra and polygonal complexes in ordinary Euclidean 3-space are finite or infinite 3-periodic structures with interesting geometric, combinatorial, and algebraic properties. They can be viewed as finite or infinite 3-periodic…

A scalar potential of the form $\lambda_{ab} \phi_a^2 \phi_b^2$ is bounded from below if its matrix of quartic couplings $\lambda_{ab}$ is copositive -- positive on non-negative vectors. Scalar potentials of this form occur naturally for…

High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…