Synchrotron X-ray powder diffraction and extended X-ray absorption fine structure spectroscopy studies on nanocrystalline ZrO(2)-CaO solid solutions

The crystal structure and the local atomic order of a series of nanocrystalline ZrO(2)-CaO solid solutions with varying CaO content were studied by synchrotron radiation X-ray powder diffraction and extended X-ray absorption fine structure (EXAFS) spectroscopy. These samples were synthesized by a pH-controlled nitrate-glycine gel-combustion process. For CaO contents up to 8 mol%, the t' form of the tetragonal phase (c/a > 1) was identified, whereas for 10 and 12 mol% CaO, the t '' form (c/a=1; oxygen anions displaced from their ideal positions in the cubic phase) was detected. Finally, the cubic phase was observed for solid solutions with CaO content of 14 mol% CaO or higher. The t'/t '' and t ''/cubic compositional boundaries were determined to be at 9 (1) and 13 (1) mol% CaO, respectively. The EXAFS study demonstrated that this transition is related to a tetragonal-to-cubic symmetry change of the first oxygen coordination shell around the Zr atoms.

Matter-wave two-dimensional solitons in crossed linear and nonlinear optical lattices

The existence of multidimensional matter-wave solitons in a crossed optical lattice (OL) with a linear optical lattice (LOL) in the x direction and a nonlinear optical lattice (NOL) in the y direction, where the NOL can be generated by a periodic spatial modulation of the scattering length using an optically induced Feshbach resonance is demonstrated. In particular, we show that such crossed LOLs and NOLs allow for stabilizing two-dimensional solitons against decay or collapse for both attractive and repulsive interactions. The solutions for the soliton stability are investigated analytically, by using a multi-Gaussian variational approach, with the Vakhitov-Kolokolov necessary criterion for stability; and numerically, by using the relaxation method and direct numerical time integrations of the Gross-Pitaevskii equation. Very good agreement of the results corresponding to both treatments is observed.

Localized modes of binary mixtures of Bose-Einstein condensates in nonlinear optical lattices

The properties of the localized states of a two-component Bose-Einstein condensate confined in a nonlinear periodic potential (nonlinear optical lattice) are investigated. We discuss the existence of different types of solitons and study their stability by means of analytical and numerical approaches. The symmetry properties of the localized states with respect to nonlinear optical lattices are also investigated. We show that nonlinear optical lattices allow the existence of bright soliton modes with equal symmetry in both components and bright localized modes of mixed symmetry type, as well as dark-bright bound states and bright modes on periodic backgrounds. In spite of the quasi-one-dimensional nature of the problem, the fundamental symmetric localized modes undergo a delocalizing transition when the strength of the nonlinear optical lattice is varied. This transition is associated with the existence of an unstable solution, which exhibits a shrinking (decaying) behavior for slightly overcritical (undercritical) variations in the number of atoms.

Numerical investigation of the quantum fluctuations of optical fields transmitted through an atomic medium

We have numerically solved the Heisenberg-Langevin equations describing the propagation of quantized fields through an optically thick sample of atoms. Two orthogonal polarization components are considered for the field, and the complete Zeeman sublevel structure of the atomic transition is taken into account. Quantum fluctuations of atomic operators are included through appropriate Langevin forces. We have considered an incident field in a linearly polarized coherent state (driving field) and vacuum in the perpendicular polarization and calculated the noise spectra of the amplitude and phase quadratures of the output field for two orthogonal polarizations. We analyze different configurations depending on the total angular momentum of the ground and excited atomic states. We examine the generation of squeezing for the driving-field polarization component and vacuum squeezing of the orthogonal polarization. Entanglement of orthogonally polarized modes is predicted. Noise spectral features specific to (Zeeman) multilevel configurations are identified.

Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na(2) in liquid helium

Spectral changes of Na(2) in liquid helium were studied using the sequential Monte Carlo-quantum mechanics method. Configurations composed by Na(2) surrounded by explicit helium atoms sampled from the Monte Carlo simulation were submitted to time-dependent density-functional theory calculations of the electronic absorption spectrum using different functionals. Attention is given to both line shift and line broadening. The Perdew, Burke, and Ernzerhof (PBE1PBE, also known as PBE0) functional, with the PBE1PBE/6-311++G(2d,2p) basis set, gives the spectral shift, compared to gas phase, of 500 cm(-1) for the allowed X (1)Sigma(+)(g) -> B (1)Pi(u) transition, in very good agreement with the experimental value (700 cm(-1)). For comparison, cluster calculations were also performed and the first X (1)Sigma(+)(g) -> A (1)Sigma(+)(u) transition was also considered.

Quantum reflection: The invisible quantum barrier

We construct an invisible quantum barrier which represents the phenomenon of quantum reflection using available data on atom-wall and Bose-Einstein-condensate-wall reflection. We use the Abel equation to invert the data. The resulting invisible quantum barrier is double valued in both axes. We study this invisible barrier in the case of atom and Bose-Einstein condensate (BEC) reflection from a solid silicon surface. A time-dependent, one-spatial-dimension Gross-Pitaevskii equation is solved for the BEC case. We found that the BEC behaves very similarly to the single atom except for size effects, which manifest themselves in a maximum in the reflectivity at small distances from the wall. The effect of the atom-atom interaction on the BEC reflection and correspondingly on the invisible barrier is found to be appreciable at low velocities and comparable to the finite-size effect. The trapping of an ultracold atom or BEC between two walls is discussed.

Temperature-driven collapse of a coherent binary mixture of condensates

We present a temperature- dependent Hartree- Fock- Bogoliubov- Popov theory to analyze the properties of the equilibrium states of an homogeneous mixture of bosonic atoms in two different hyperfine states and in the presence of an internal Josephson coupling. In our calculation we show that the bistable structure of the equilibrium states at zero temperature changes when we increase the temperature of the system. We investigate two mechanisms of the disappearance of bistability. In one, near the collapse of one of the equilibrium states, the acoustical branch becomes unstable and the gap of the optical branch goes to zero. In the other, there is no divergent behavior of the system and bistability disappears at a temperature in which the two equilibrium states merge at a zero- population fraction imbalance. When we further increase the temperature, this state remains as a unique equilibrium configuration.

Piezomagnetic behavior of Co-doped ZnO nanoribbons

Using ab initio total energy calculations, we show that bilayer systems of ZnO nanoribbons, (ZnO)(2)NR, doped with Co atoms exhibit a piezomagnetic behavior. We find the formation of energetically stable zigzag chains of Co atoms along the edge sites of (ZnO)(2)NR's, Co(Zn(chain))-(ZnO)(2)NR. At the ground state, the antiferromagnetic and the ferromagnetic states are very close in energy, whereas upon longitudinal stretch, parallel to the nanoribbon growth direction, it becomes ferromagnetic. Further electronic structure calculations indicate that not only the magnetic state but also the electronic structure of CoZn(chain)-(ZnO)(2)NR can be tuned by the mechanical stretch. In this case, we find that stretched NR's exhibit dispersive unpaired electronic states within the (ZnO)(2)NR band gap.

Magnetoelectric effects in an organometallic quantum magnet

Metal-organic materials constitute a new field in which to search for ferroelectricity and coupling between electricity and magnetism. We observe a magnetic field-induced change in the electric polarization, Delta P(H), that reaches 50 mu C/m(2) in single crystals of NiCl(2)-4SC(NH(2))(2) (DTN). DTN forms a tetragonal structure that breaks inversion symmetry with the electrically polar thiourea molecules [SC(NH(2))] all tilted in the same direction along the c axis. The field H induces canted antiferromagnetism of the Ni S = 1 spins between 2 and 12 T and our measurements show that the electric polarization increases monotonically in this range, saturating above 12 T. By modeling the microscopic origin of this magnetoelectric effect, we find that the leading contribution to Delta P comes from the change in the crystal electric field, with a smaller contribution from magnetic exchange striction. The finite value of Delta P induced by magnetostriction results from the polar nature of the thiourea molecules bonded to the Ni atoms, and it is amplified by the softness of these organic molecules.

Hyperfine interactions in silicon quantum dots

A fundamental interaction for electrons is their hyperfine interaction (HFI) with nuclear spins. HFI is well characterized in free atoms and molecules, and is crucial for purposes from chemical identification of atoms to trapped ion quantum computing. However, electron wave functions near atomic sites, therefore HFI, are often not accurately known in solids. Here we perform an all-electron calculation for conduction electrons in silicon and obtain reliable information on HFI. We verify the outstanding quantum spin coherence in Si, which is critical for fault-tolerant solid state quantum computing.

Formation of atomic carbon chains from graphene nanoribbons

The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene nanoribbons. The presence of dimers composed of two-coordinated carbon atoms at the edge of the ribbons is necessary for the formation of the linear chains, otherwise there is simply the full rupture of the structure. The presence of Stone-Wales defects close to these dimers may lead to the formation of longer chains. The local atomic configuration of the suspended atoms indicates the formation of single and triple bonds, which is a characteristic of polyynes.

Ferromagnetic coupling in a Co-doped graphenelike ZnO sheet

Using first-principles calculations it is demonstrated that Co doped graphenelike ZnO sheet presents ferromagnetic coupling. The Co atoms are energetically barrierless absorbed in the Zn sites, suffering a Jahn-Teller distortion. The results reveal that the origin of the ferromagnetic coupling, different from the bulk 3D ZnO stacking, is mainly guided by a direct exchange interaction without any additional defect. This ferromagnetic coupling is due to the system topology, namely, it is a direct consequence of the two-dimensional character of the ZnO monolayer within graphenelike structure. Increasing the number of ZnO layers the ferromagnetic coupling vanishes.

Systematic investigation of a family of gradient-dependent functionals for solids

Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation (GGA), as well as variations of PBE GGA, such as PBEsol and similar functionals, PBE-type functionals employing a tighter Lieb-Oxford bound, and combinations thereof. On a test set of 60 solids, we perform a system-by-system analysis for selected functionals and a full statistical analysis for all of them. The impact of restoring the gradient expansion and of tightening the Lieb-Oxford bound is discussed, and confronted with previous results obtained from other codes, functionals or test sets. No functional is uniformly good for all investigated systems, but surprisingly, and pleasingly, the simplest possible modifications to PBE turn out to have the most beneficial effect on its performance. The atomization energy of molecules was also considered and on a testing set of six molecules, we found that the PBE functional is clearly the best, the others leading to strong overbinding.

Splitting of the zero-energy edge states in bilayer graphene

Bilayer graphene nanoribbons with zigzag termination are studied within the tight-binding model. We also include single-site electron-electron interactions via the Hubbard model within the unrestricted Hartree-Fock approach. We show that either the interactions between the outermost edge atoms or the presence of a magnetic order can cause a splitting of the zero-energy edge states. Two kinds of edge alignments are considered. For one kind of edge alignment (?) the system is nonmagnetic unless the Hubbard parameter U becomes greater than a critical value Uc. For the other kind of edge alignment (?) the system is magnetic for any U>0. Our results agree very well with ab initio density functional theory calculations.

Spin filtering and disorder-induced magnetoresistance in carbon nanotubes: Ab initio calculations

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It is well known that many porphyrins have transition-metal atoms, and we have explored transition-metal atoms bonded to those porphyrin-like defects inN-doped carbon nanotubes. The electronic structure and transport are analyzed by means of a combination of density functional theory and recursive Green's function methods. The results determined the heme B-like defect (an iron atom bonded to four nitrogens) is the most stable and has a higher polarization current for a single defect. With randomly positioned heme B defects in nanotubes a few hundred nanometers long, the polarization reaches near 100%, meaning they are effective spin filters. A disorder-induced magnetoresistance effect is also observed in those long nanotubes, and values as high as 20 000% are calculated with nonmagnectic eletrodes.