Potential high- superconducting lanthanum and yttrium hydrides at high pressure.

A systematic structure search in the La-H and Y-H systems under pressure reveals some hydrogen-rich structures with intriguing electronic properties. For example, LaH is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH a 2/ space group structure. Phonon calculations indicate both are dynamically stable; electron phonon calculations coupled to Bardeen-Cooper-Schrieffer (BCS) arguments indicate they might be high- superconductors.

Quasimolecules in Compressed Lithium.

Under high pressure, some materials form electrides, with valence electrons separated from all atoms and occupying interstitial regions. This is often accompanied by semiconducting or insulating behavior. The interstitial quasiatoms (ISQ) that characterize some high pressure electrides have been postulated to show some of the chemical features of atoms, including the potential of forming covalent bonds.

Topological Surface States in Dense Solid Hydrogen.

Metallization of dense hydrogen and associated possible high-temperature superconductivity represents one of the key problems of physics. Recent theoretical studies indicate that before becoming a good metal, compressed solid hydrogen passes through a semimetallic stage. We show that such semimetallic phases predicted to be the most stable at multimegabar (∼300  GPa) pressures are not conventional semimetals: they exhibit topological metallic surface states inside the bulk "direct" gap in the two-dimensional surface Brillouin zone; that is, metallic surfaces may appear even when the bulk of the material remains insulating.

Dense Hydrocarbon Structures at Megabar Pressures.

The structure, bonding, and other properties of phases in the carbon-hydrogen system over a range of conditions are of considerable importance to a broad range of scientific problems. However, the phase diagram of the C-H system at high pressures and temperatures is still not known. To search for new low-energy hydrocarbon structures, we carried out systematic structure prediction calculations for the C-H system from 100 to 300 GPa.

Chemical bonding in hydrogen and lithium under pressure.

Though hydrogen and lithium have been assigned a common column of the periodic table, their crystalline states under common conditions are drastically different: the former at temperatures where it is crystalline is a molecular insulator, whereas the latter is a metal that takes on simple structures. On compression, however, the two come to share some structural and other similarities associated with the insulator-to-metal and metal-to-insulator transitions, respectively. To gain a deeper understanding of differences and parallels in the behaviors of compressed hydrogen and lithium, we performed an ab initio comparative study of these systems in selected identical structures.

Origin of Transitions between Metallic and Insulating States in Simple Metals.

Unifying principles that underlie recently discovered transitions between metallic and insulating states in elemental solids under pressure are developed. Using group theory arguments and first-principles calculations, we show that the electronic properties of the phases involved in these transitions are controlled by symmetry principles. The valence bands in these systems are described by simple and composite band representations constructed from localized Wannier functions centered on points unoccupied by atoms, and which are not necessarily all symmetrical.

Aromaticity, closed-shell effects, and metallization of hydrogen.

CONSPECTUS: Recent theoretical and experimental studies reveal that compressed molecular hydrogen at 200-350 GPa transforms to layered structures consisting of distorted graphene sheets. The discovery of chemical bonding motifs in these phases that are far from close-packed contrasts with the long-held view that hydrogen should form simple, symmetric, ambient alkali-metal-like structures at these pressures. Chemical bonding considerations indicate that the realization of such unexpected structures can be explained by consideration of simple low-dimensional model systems based on H6 rings and graphene-like monolayers.

Electronic excitations and metallization of dense solid hydrogen.

Theoretical calculations and an assessment of recent experimental results for dense solid hydrogen lead to a unique scenario for the metallization of hydrogen under pressure. The existence of layered structures based on graphene sheets gives rise to an electronic structure related to unique features found in graphene that are well studied in the carbon phase. The honeycombed layered structure for hydrogen at high density, first predicted in molecular calculations, produces a complex optical response.

Collective dipole behavior and unusual morphotropic phase boundary in ferroelectric Pb(Zr(0.5)Ti(0.5))O3 nanowires.

Dipole collective behavior and phase transition in ferroelectric (FE) Pb(Zr(0.5)Ti(0.5))O(3) nanowires, caused by modulated electric fields, are reported.

Cooperative response of Pb(ZrTi)O3 nanoparticles to curled electric fields.

We investigate cooperative responses, as well as a microscopic mechanism for vortex switching, in Pb(Zr0.5Ti0.5)O3 nanoparticles under curled electric fields.

Spontaneous polarization in one-dimensional Pb(ZrTi)O3 nanowires.

Formation of spontaneous polarization in one-dimensional (1D) structures is a key phenomenon that reveals collective behaviors in systems of reduced dimensions, but has remained unsolved for decades. Here we report ab initio studies on finite-temperature structural properties of infinite-length nanowires of Pb(Zr0.5Ti0.

Unusual phase transitions in ferroelectric nanodisks and nanorods.

Bulk ferroelectrics undergo structural phase transformations at low temperatures, giving multi-stable (that is, multiple-minimum) degenerate states with spontaneous polarization. Accessing these states by applying, and varying the direction of, an external electric field is a key principle for the operation of devices such as non-volatile ferroelectric random access memories (NFERAMs). Compared with bulk ferroelectrics, low-dimensional finite ferroelectric structures promise to increase the storage density of NFERAMs 10,000-fold.