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

Two-speed phase dynamics in Si(111) (7x7)-(1x1) phase transition

We propose a natural two-speed model for the phase dynamics of Si(111) 7$\times$7 phase transition to high temperature unreconstructed phase. We formulate the phase dynamics by using phase-field method and adaptive mesh refinement. Our simulated results show that a 7$\times$7 island decays with its shape kept unchanged, and its area decay rate is shown to be a constant increasing with its initial area. LEEM experiments concerned are explained, which confirms that the dimer chains and corner holes are broken first in the transition, and then the stacking fault is remedied slowly. This phase-field method is a reliable approach to phase dynamics of surface phase transitions.Comment: 4 pages with figures include

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

Thermal conduction of carbon nanotubes using molecular dynamics

The heat flux autocorrelation functions of carbon nanotubes (CNTs) with different radius and lengths is calculated using equilibrium molecular dynamics. The thermal conductance of CNTs is also calculated using the Green-Kubo relation from the linear response theory. By pointing out the ambiguity in the cross section definition of single wall CNTs, we use the thermal conductance instead of conductivity in calculations and discussions. We find that the thermal conductance of CNTs diverges with the CNT length. After the analysis of vibrational density of states, it can be concluded that more low frequency vibration modes exist in longer CNTs, and they effectively contribute to the divergence of thermal conductance.Comment: 15 pages, 6 figures, submitted to Physical Review

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

Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications.Comment: 4 pages with 4 figures include

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

Dynamics of Hadronic Molecule in One-Boson Exchange Approach and Possible Heavy Flavor Molecules

We extend the one pion exchange model at quark level to include the short distance contributions coming from $\eta$, $\sigma$, $\rho$ and $\omega$ exchange. This formalism is applied to discuss the possible molecular states of $D\bar{D}^{*}/\bar{D}D^{*}$, $B\bar{B}^{*}/\bar{B}B^{*}$, $DD^{*}$, $BB^{*}$, the pseudoscalar-vector systems with $C=B=1$ and $C=-B=1$ respectively. The "$\delta$ function" term contribution and the S-D mixing effects have been taken into account. We find the conclusions reached after including the heavier mesons exchange are qualitatively the same as those in the one pion exchange model. The previous suggestion that $1^{++}$ $B\bar{B}^{*}/\bar{B}B^{*}$ molecule should exist, is confirmed in the one boson exchange model, whereas $DD^{*}$ bound state should not exist. The $D\bar{D}^{*}/\bar{D}D^{*}$ system can accomodate a $1^{++}$ molecule close to the threshold, the mixing between the molecule and the conventional charmonium has to be considered to identify this state with X(3872). For the $BB^{*}$ system, the pseudoscalar-vector systems with $C=B=1$ and $C=-B=1$, near threshold molecular states may exist. These bound states should be rather narrow, isospin is violated and the I=0 component is dominant. Experimental search channels for these states are suggested.Comment: 21 pages, 11 figures, 8 table

A scheme for dense coding in the non-symmetric quantum channel

We investigate the dense coding in the case of non-symmetric Hilbert spaces of the sender and receiver's particles sharing the quantum maximally entangled state. The efficiency of classical information gain is also considered. We conclude that when a more level particle is with the sender, she can get a non-symmetric quantum channel from a symmetric one by entanglement transfer. Thus the efficiency of information transmission is improved

Potential super-hard Osmium di-nitride with fluorite structure: First-principles calculations

We have performed systematic first-principles calculations on di-carbide, -nitride, -oxide and -boride of platinum and osmium with the fluorite structure. It is found that only PtN$_{2}$, OsN$_{2}$ and OsO$_{2}$ are mechanically stable. In particular OsN$_{2}$ has the highest bulk modulus of 360.7 GPa. Both the band structure and density of states show that the new phase of OsN$_{2}$ is metallic. The high bulk modulus is owing to the strong covalent bonding between Os 5\textit{d} and N 2\textit{p} states and the dense packed fluorite structure.Comment: Phys. Rev. B 74,125118 (2006