Anomalous Suppression of Valley Splittings in Lead Salt Nanocrystals without Inversion Center

Atomistic sp3d5s* tight-binding theory of PbSe and PbS nanocrystals is developed. It is demonstrated, that the valley splittings of confined electrons and holes strongly and peculiarly depend on the geometry of a nanocrystal. When the nanocrystal lacks a microscopic center of inversion and has T_d symmetry, the splitting is strongly suppressed as compared to the more symmetric nanocrystals with O_h symmetry, having an inversion center.Comment: 5 pages, 4 figures, 1 tabl

Onset of dielectric modes at 110K and 60K due to local lattice distortions in non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals

We report the observation of two dielectric transitions at 110K and 60K in the microwave response of non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals. The transitions are characterized by a change in polarizability and presence of loss peaks, associated with overdamped dielectric modes. An explanation is presented in terms of changes in polarizability of the apical O atoms in the Ba-O layer, affected by lattice softening at 110K, due to change in buckling of the Cu-O layer. The onset of another mode at 60K strongly suggests an additional local lattice change at this temperature. Thus microwave dielectric measurements are sensitive indicators of lattice softening which may be relevant to superconductivity.Comment: 5 pages, 3 ps format figure

Ab initio phonon dispersion curves and interatomic force constants of barium titanate

The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer [Phys. Rev. Lett. 74, 4067 (1995)]. They reveal that correlated atomic displacements along chains are at the origin of the ferroelectric instability. A simplified model illustrates that spontaneous collective displacements will occur when a dozen of aligned atoms are coupled. The longitudinal interatomic force constant between nearest neighbour Ti and O atoms is relatively weak in comparison to that between Ti atoms in adjacent cells. The small coupling between Ti and O displacements seems however necessary to reproduce a ferroelectric instability.Comment: 12 pages, 4 figure

Feeding regulates sex pheromone attraction and courtship in Drosophila females

In Drosophila melanogaster, gender-specific behavioural responses to the male-produced sex pheromone cis-vaccenyl acetate (cVA) rely on sexually dimorphic, third-order neural circuits. We show that nutritional state in female flies modulates cVA perception in first-order olfactory neurons. Starvation increases, and feeding reduces attraction to food odour, in both sexes. Adding cVA to food odour, however, maintains attraction in fed females, while it has no effect in males. Upregulation of sensitivity and behavioural responsiveness to cVA in fed females is paralleled by a strong increase in receptivity to male courtship. Functional imaging of the antennal lobe (AL), the olfactory centre in the insect brain, shows that olfactory input to DA1 and VM2 glomeruli is also modulated by starvation. Knocking down insulin receptors in neurons converging onto the DA1 glomerulus suggests that insulin-signalling partly controls pheromone perception in the AL, and adjusts cVA attraction according to nutritional state and sexual receptivity in Drosophila females

Origin of magnetoelectric behavior in BiFeO3_3

The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including strong correlation effect in the calculation. Moreover, the experimentally-observed elongation of cubic perovskite-like lattice along the [111] direction is correctly reproduced. At high pressure we predicted a pressure-induced structural transition and the total energy calculations at expanded lattice show two lower energy ferroelectric phases, closer in energy to the ground state phase. Band-structure calculations show that BiFeO$_3$ will be an insulator in A- and G-type antiferromagnetic phases and a metal in other magnetic configurations. Chemical bonding in BiFeO$_3$ has been analyzed using various tools and electron localization function analysis shows that stereochemically active lone-pair electrons at the Bi sites are responsible for displacements of the Bi atoms from the centro-symmetric to the noncentrosymmetric structure and hence the ferroelectricity. A large ferroelectric polarization (88.7 $\mu$C/cm$^{2}$) is predicted in accordance with recent experimental findings. The net polarization is found to mainly ($>$ 98%) originate from Bi atoms. Moreover the large scatter in experimentally reported polarization values is due to the large anisotropy in the spontaneous polarization.Comment: 19 pages, 12 figures, 4 table

Phase transitions in BaTiO3_3 from first principles

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach is applied to BaTiO$_3$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder vs.\ displacive character of the transitions and the roles played by different interactions are discussed.Comment: 13 page

The polarizability model for ferroelectricity in perovskite oxides

This article reviews the polarizability model and its applications to ferroelectric perovskite oxides. The motivation for the introduction of the model is discussed and nonlinear oxygen ion polarizability effects and their lattice dynamical implementation outlined. While a large part of this work is dedicated to results obtained within the self-consistent-phonon approximation (SPA), also nonlinear solutions of the model are handled which are of interest to the physics of relaxor ferroelectrics, domain wall motions, incommensurate phase transitions. The main emphasis is to compare the results of the model with experimental data and to predict novel phenomena.Comment: 55 pages, 35 figure

Third order dielectric susceptibility in a model quantum paraelectric

In the context of perovskite quantum paraelectrics, we study the effects of a quadrupolar interaction $J_q$, in addition to the standard dipolar one $J_d$. We concentrate here on the nonlinear dielectric response $\chi_{P}^{(3)}$, as the main response function sensitive to quadrupolar (in our case antiquadrupolar) interactions. We employ a 3D quantum four-state lattice model and mean-field theory. The results show that inclusion of quadrupolar coupling of moderate strength ($J_q \sim {{1}\over{4}} J_d$) is clearly accompanied by a double change of sign of $\chi_{P}^{(3)}$ from negative to positive, near the quantum temperature $T_Q$ where the quantum paraelectric behaviour sets in. We fit our $\chi_{P}^{(3)}$ to recent experimental data for SrTiO$_3$, where the sign change is identified close to $T_Q \sim 37 K$.Comment: 22 page

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3

We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO$_3$. Our approach takes advantage of two features of these transitions: the structural changes are small, and only low-energy distortions are important. Based on these observations, we make systematically improvable approximations which enable the parameterization of the complicated energy surface. The parameters are determined from first-principles total-energy calculations using ultra-soft pseudopotentials and a preconditioned conjugate-gradient scheme. The resulting effective Hamiltonian is then solved by Monte Carlo simulation. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. We find the transitions to be intermediate between order-disorder and displacive character. We find all three phase transitions to be of first order. The roles of different interactions are discussed.Comment: 33 pages latex file, 9 figure

Tunable local polariton modes in semiconductors

We study the local states within the polariton bandgap that arise due to deep defect centers with strong electron-phonon coupling. Electron transitions involving deep levels may result in alteration of local elastic constants. In this case, substantial reversible transformations of the impurity polariton density of states occur, which include the appearance/disappearance of the polariton impurity band, its shift and/or the modification of its shape. These changes can be induced by thermo- and photo-excitation of the localized electron states or by trapping of injected charge carriers. We develop a simple model, which is applied to the $O_P$ center in $GaP$. Further possible experimental realizations of the effect are discussed.Comment: 7 pages, 3 figure