相关论文: New Pseudo-Phase Structure for $\alpha$-Pu

We consider a realistic model, i.e., ultracold atoms in a driven optical lattice, to realize phase space crystals [Phys. Rev. Lett. 111, 205303 (2013)]. The corresponding lattice structure in phase space is more complex and contains rich…

We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…

During past years, a number of reports have been published on synthesis of tetragonal allotrope of boron, t-B52 phase. However, no unambiguous characterization of the crystal structure has been performed to the present time, while…

As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…

We perform density functional theory calculations using Gaussian atomic-orbital methods within the generalized gradient approximation for the exchange and correlation to study the interactions in the bare and hydrogenated platinum clusters.…

We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills…

We apply a new technique for ab initio phase determination [Acta Crystallogr. Sect. A, A55, 48 (1999)] to solve for the average structure of the icosahedral (i) phase of AlPdMn. After an introduction to the crystallographic phase problem…

Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…

Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…

The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…

We propose a mathematical description of crystal structure: underlying translational periodicity together with the distinct atomic positions up to the symmetry operations in the unit cell. It is consistent with the international table of…

We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si$_{20}$ crystal phase as a case study. We…

We discuss recent research on the phase transitions in cerium under pressure, including new experiments on the gamma-alpha transition, which indicate that it is a hidden structural phase transition.

Binary alloy phases of the noble metals with main group elements are analyzed in relation to body centered cubic structure with orthorhombic and hexagonal distortions. Stability of these distorted phases is considered on the base of the…

The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…

The frustrated quantum spin system on the distorted diamond chain lattice suitable for the alumoklyuchevskite is investigated using the numerical diagonalization of finite-size clusters and the level spectroscopy analysis. It is found that…

We use ab initio pseudopotential total energy calculations with a plane wave basis set to investigate the structural energetics of various phases of polymorphic NbN. Particular attention is given to its recently discovered superconducting…

We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…

The small difference between the rhombohedral phosphorus lattice ($A$-7 phase) and the simple cubic phase as well as between phosphorene and the cubic structure is used in order to construct their quasiparticle band dispersion. We exploit…

We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…