Energetics of oxygen-octahedra rotations in perovskite oxides from first principles

We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g., conductive, magnetic) properties. Based on an analytical form of the relevant potential energy surface, we discuss the conditions for the stability of polymorphs presenting different tilt patterns, and obtain numerical results for a collection of thirty-five representative materials. Our results reveal the mechanisms responsible for the frequent occurrence of a particular structure that combines antiphase and in-phase rotations, i.e., the orthorhombic Pbnm phase displayed by about half of all perovskite oxides and by many non-oxidic perovskites. The Pbnm phase benefits from the simultaneous occurrence of antiphase and in-phase tilt patterns that compete with each other, but not as strongly as to be mutually exclusive. We also find that secondary antipolar modes, involving the A cations, contribute to weaken the competition between different tilts and play a key role in their coexistence. Our results thus confirm and better explain previous observations for particular compounds. Interestingly, we also find that strain effects, which are known to be a major factor governing phase competition in related (e.g., ferroelectric) perovskite oxides, play no essential role as regards the relative stability of different rotational polymorphs. Further, we discuss why the Pbnm structure stops being the ground state in two opposite limits, for large and small A cations, showing that very different effects become relevant in each case. Our work thus provides a comprehensive discussion on these all-important and abundant materials, which will be useful to better understand existing compounds as well as to identify new strategies for materials engineering

Low compressible noble metal carbides with rock-salt structure: ab initio total energy calculations of the elastic stability

We have systematically studied the mechanical stability of all noble metal carbides with the rock-salt structure by calculating their elastic constants within the density function theory scheme. It was found that only four carbides (RuC, PdC, AgC and PtC) are mechanically stable. In particular, we have shown that RuC, PdC, and PtC have very high bulk modulus, which has been remarkably observed by the most recent experiment for the case of PtC. From the calculated density of states, we can conclude that these compounds are metallic, like the conventional group IV and group V transition metal carbides.Comment: Appl. Phys. Lett. 89, 071913 (2006

Thermal radiation in non-static curved spacetimes: quantum mechanical path integrals and configuration space topology

A quantum mechanical path integral derivation is given of a thermal propagator in non-static Gui spacetime. The thermal nature of the propagator is understood in terms of homotopically non-trivial paths in the configuration space appropriate to tortoise coordinates. The connection to thermal emission from collapsing black holes is discussed.Comment: 20 pages, major revised version, 9 figures, new titl

Symmetry of Traveling Wave Solutions to the Allen-Cahn Equation in \Er^2

In this paper, we prove even symmetry of monotone traveling wave solutions to the balanced Allen-Cahn equation in the entire plane. Related results for the unbalanced Allen-Cahn equation are also discussed

Dielectric nonlinearity of relaxor ferroelectric ceramics at low ac drives

Dielectric nonlinear response of (PbMg$_{1/3}$Nb$_{2/3}$O$_3$)$_{0.9}$(PbTiO$_3$)$_{0.1}$ (0.9PMN-0.1PT) relaxor ceramics was investigated under different ac drive voltages. It was observed that: (i) the dielectric permittivity is independent on ac field amplitude at high temperatures; (ii) with increasing ac drive, the permittivity maximum increases, and the temperature of the maximum shifts to lower temperature; (iii) the nonlinear effect is weakened when the measurement frequency increases. The influences of increasing ac drive were found to be similar to that of decreasing frequency. It is believed that the dielectric nonlinearities of relaxors at low drives can be explained by the phase transition theory of ergodic space shrinking in succession. A Monte Carlo simulation was performed on the flips of micro polarizations at low ac drives to verify the theory.Comment: Submitted to J. Phys.: Cond. Matte

Quantum mechanical path integrals and thermal radiation in static curved spacetimes

The propagator of a spinless particle is calculated from the quantum mechanical path integral formalism in static curved spacetimes endowed with event-horizons. A toy model, the Gui spacetime, and the 2D and 4D Schwarzschild black holes are considered. The role of the topology of the coordinates configuration space is emphasised in this framework. To cover entirely the above spacetimes with a single set of coordinates, tortoise coordinates are extended to complex values. It is shown that the homotopic properties of the complex tortoise configuration space imply the thermal behaviour of the propagator in these spacetimes. The propagator is calculated when end points are located in identical or distinct spacetime regions separated by one or several event-horizons. Quantum evolution through the event-horizons is shown to be unitary in the fifth variable.Comment: 22 pages, 10 figure

On the structure of phase transition maps for three or more coexisting phases

This paper is partly based on a lecture delivered by the author at the ERC workshop "Geometric Partial Differential Equations" held in Pisa in September 2012. What is presented here is an expanded version of that lecture.Comment: 23 pages, 6 figure

Symbiotic Bright Solitary Wave Solutions of Coupled Nonlinear Schrodinger Equations

Conventionally, bright solitary wave solutions can be obtained in self-focusing nonlinear Schrodinger equations with attractive self-interaction. However, when self-interaction becomes repulsive, it seems impossible to have bright solitary wave solution. Here we show that there exists symbiotic bright solitary wave solution of coupled nonlinear Schrodinger equations with repulsive self-interaction but strongly attractive interspecies interaction. For such coupled nonlinear Schrodinger equations in two and three dimensional domains, we prove the existence of least energy solutions and study the location and configuration of symbiotic bright solitons. We use Nehari's manifold to construct least energy solutions and derive their asymptotic behaviors by some techniques of singular perturbation problems.Comment: to appear in Nonlinearit

Effects of ac-field amplitude on the dielectric susceptibility of relaxors

The thermally activated flips of the local spontaneous polarization in relaxors were simulated to investigate the effects of the applied-ac-field amplitude on the dielectric susceptibility. It was observed that the susceptibility increases with increasing the amplitude at low temperatures. At high temperatures, the susceptibility experiences a plateau and then drops. The maximum in the temperature dependence of susceptibility shifts to lower temperatures when the amplitude increases. A similarity was found between the effects of the amplitude and frequency on the susceptibility.Comment: 8 pages, 7 figures, Phys. Rev. B (in July 1st

Modularization of multi-qubit controlled phase gate and its NMR implementation

Quantum circuit network is a set of circuits that implements a certain computation task. Being at the center of the quantum circuit network, the multi-qubit controlled phase shift is one of the most important quantum gates. In this paper, we apply the method of modular structuring in classical computer architecture to quantum computer and give a recursive realization of the multi-qubit phase gate. This realization of the controlled phase shift gate is convenient in realizing certain quantum algorithms. We have experimentally implemented this modularized multi-qubit controlled phase gate in a three qubit nuclear magnetic resonance quantum system. The network is demonstrated experimentally using line selective pulses in nuclear magnetic resonance technique. The procedure has the advantage of being simple and easy to implement.Comment: to appear in Journal of Optics B: Quantum and Semiclassical Optic