Related papers: New Pseudo-Phase Structure for $\alpha$-Pu
We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
The Skyrme crystal, a solution of the Skyrme model, is the lowest energy-per-charge configuration of skyrmions seen so far. Our numerical investigations show that, as the period in various space directions is changed, one obtains various…
We investigate four-dimensional compact U(1) lattice gauge theory with a monopole term added to the Wilson action. First we consider the phase structure at negative $\beta$, revealing some properties of a third phase region there, in…
While the tetragonal antiferro-electrically distorted (AFD) phase with space group $I4/mcm$ is well known for SrTiO$_3$ to occur below 105 K, there are also some hints in literature of an orthorhombic phase, either at lower temperature at…
In the Bi cuprates, the presence of a near 1$\times$5 superstructure is well known. Usually, this superstructure is suppressed by the substitution of lead, but there have been reports of a phase separation in so called {\alpha} and {\beta}…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
A key to understand how electrons behave in crystalline solids is the band structure that connects the energy of electron waves to their wavenumber (k). Even in the phase of matter with only short-range order (liquid or amorphous solid),…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material…
We have studied a three-level {\Lambda}-type atomic system with all the energy levels exhibiting decay. The system is described by a pseudo-Hermitian Hamiltonian and subject to certain conditions, the Hamiltonian shows parity-time (PT)…
The loop-current state discovered in the pseudogap phase of cuprates breaks time reversal symmetry and lowers the point group symmetry of the crystal. The order parameter and the magnetic structure within each unit cell which is associated…
In their recent paper [S\"oderlind, P. et al., Sci. Rep. 5, 15958 (2015)], S\"oderlind et al. discuss two subjects from a theoretical point of view: the phonon spectra and the possible magnetic structure of {\delta}-plutonium (Pu). Here, we…
After a discussion of the definition and number of pseudoknots, we reconsider the self-attracting homopolymer paying particular attention to the scaling of the number of pseudoknots at different temperature regimes in two and three…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
The ground-state phases of mixed diamond chains with ($S, \tau^{(1)}, \tau^{(2)})=(1/2,1/2,1)$, where $S$ is the magnitude of vertex spins, and $\tau^{(1)}$ and $\tau^{(2)}$ are those of apical spins, are investigated. The two apical spins…