The Role of Phonons and Oxygen Vacancies in Non-Cubic SrVO.

Combining neutron diffraction with pair distribution function analysis, we have uncovered hidden reduced symmetry in the correlated metallic perovskite, SrVO. Specifically, we show that both the local and global structures are better described using a GdFeO distorted (orthorhombic) model as opposed to the ideal cubic ABO perovskite type. Recent reports of imaginary phonon frequencies in the density functional theory (DFT)-calculated phonon dispersion for cubic SrVO suggest a possible origin of this observed non-cubicity.

Long-Range Order in [(SnSe)][TiSe] Prepared from Designed Precursors.

Self-assembly of designed precursors has enabled the synthesis of novel heterostructures that exhibit extensive rotational disorder between constituents. In (SnSe)TiSe nanoscale regions of long-range order were observed in scanning transmission electron microscopy (STEM) cross sectional images. Here a combination of techniques are used to determine the structure of this compound, and the information is used to infer the origin of the order.

Screened hybrid and DFT + U studies of the structural, electronic, and optical properties of U3O8.

A systematic comparison of the structures and electronic and optical properties of U(3)O(8) in the c2mm, P62m, and P21/m structures (the α, β, and γ phases, respectively) is performed using density functional theory + U (PBE + U) and the Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE). The relationship between the semiconducting C2mm phase of U(3)O(8) and the high temperature, metallic P62m phase is explored in more detail. Our calculated results show that the HSE functional gives a better description of the electronic and optical properties when compared with available experimental data for the α and β phases, but neither approach does particularly well for the high pressure γ phase.

Rotational rehybridization and the high temperature phase of UC2.

The screened hybrid approximation (HSE) of density functional theory (DFT) is used to examine the structural, optical, and electronic properties of the high temperature phase, cubic UC(2). This phase contains C(2) units with a computed C-C distance of 1.443 Å which is in the range of a CC double bond; U is formally 4+, C(2) 4-.

Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study.

We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO(2) (An=Th, Pa, U, Np, Pu, and Am) predicted by the Heyd-Scuseria-Ernzerhof screened hybrid density functional (HSE) with the self-consistent inclusion of spin-orbit coupling (SOC). The computed HSE lattice constants and band gaps of AnO(2) are in consistently good agreement with the available experimental data across the series, and differ little from earlier HSE results without SOC. ThO(2) is a simple band insulator (f(0)), while PaO(2), UO(2), and NpO(2) are predicted to be Mott insulators.

Graphane nanotubes.

In this work, one-dimensional graphane nanotubes (GN, stoichiometry CH), built from 2D single-sheet graphanes, are explored theoretically. Zigzag type GN(10,0) and armchair type GN(10,10) structures with varying surface termination were investigated in detail. GN(10,10)-A is found to be the most stable configuration among the GN structures considered.

Phonon density of states of metallic Sn at high pressure.

Determination of the lattice dynamics of Sn at high pressure has represented a major experimental challenge and eluded previous attempts. Here we report the first successful measurement of the phonon density of states of Sn at high pressure to 64 GPa using nuclear resonant inelastic x-ray scattering. We also present density functional theory calculations that are in excellent agreement with the measured data.

Pb-Pu superlattices: an example of nanostructured actinide materials.

Density functional theory applied to Pb-Pu superlattices reveals two competing phases separated by a Mott transition between itinerant and localized 5f electrons. One phase, corresponding to Pu's bulk alpha phase, exhibits paired up Pu planes, thereby broadening the 5f bandwidth. Allowing spin polarization to emulate the energetics of electron correlation leads to another phase with larger volume, narrow 5f bandwidth, and more uniform local crystal structure, similar to bulk fcc Pu.