First-principles investigation on the elastic stability and thermodynamic properties of Ti2SC

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation（GGA） in the frame of density functional theory（DFT）,we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants（C 33,C 11） relative to transverse ones（C 44,C 12,C 13）.Study on Poisson＇s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio（B/G） of bulk（B） and shear（G） moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru篓neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.     

Shell Model for Elastic and Thermodynamic Properties of Gallium Nitride with Hexagonal Wurtzite Structure

Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure （w-GaN） at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/Vo, elastic constants Cij, entropy S, enthalpy H, and heat capacities Cv and Up on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young＇s modulus E, Poisson＇s ratio v, Debye temperature ΘD, and shear anisotropic factor Ashear on pressures.     

Investigations of the half-metallic behavior and the magnetic and thermodynamic properties of half-Heusler CoMnTe and RuMnTe compounds: A first-principles study

First-principles spin-polarized density functional theory （DFT） investigations of the structural, electronic, magnetic, and thermodynamics characteristics of the half-Heusler, CoMnTe and RuMnTe compounds are carried out. Calculations are accomplished within a state of the art full-potential （FP） linearized （L） augmented plane wave plus a local orbital （APW ＋ lo） computational approach framed within DFT. The generalized gradient approximation （GGA） parameterized by Perdew, Burke, and Ernzerhof （PBE） is implemented as an exchange correlation functional as a part of the total energy calculation. From the analysis of the calculated electronic band structure as well as the density of states for both compounds, a strong hybridization between d states of the higher valent transition metal （TM） atoms （Co, Ru） and lower valent TM atoms of （Mn） is observed. Furthermore, total and partial density of states （PDOS） of the ground state and the results of spin magnetic moments reveal that these compounds are both stable and ideal half-metallic ferromagnetic. The effects of the unit cell volume on the magnetic properties and half-metaliicity are crucial. It is worth noting that our computed results of the total spin magnetic moments, for CoMnTe equal to 4 ~tB and 3 p-B per unit cell for RuMnTe, nicely follow the rule μ2tot = Zt - 18. Using the quasi-harmonic Debye model, which considers the phononic effects, the effecs of pressure P and temperature T on the lattice parameter, bulk modulus, thermal expansion coefficient, Debye temperature, and heat capacity for these compounds are investigated for the first time.     

Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations

The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants cij of CdSe are investigated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of Density Functional Theory （DFT）. It is found that the phase transitions from the ZB structure to the RS structure and from WZ structure to RS structure are 2.2 GPa and 2.8 GPa, respectively. Our results agree well with the available experimental data and other theoretical results. The aggregate elastic modulus （B, G, E, A ）, the Poisson＇s ratio （v）, the Griuneisen parameter （γ）, the Debye temperature θD on pressure and temperature are also successfully obtained.     

Entanglement Purification Through Cavity Input-Output Process

We propose a scheme to purify entanglement of two atoms from not-too-impure entangled states by checking the parity of the two atoms through the cavity input-output process. As the parity check is made by measurement on single-photon polarization, which would not affect the entanglement of the two atoms, our scheme has the successful probability double of that in a previous well-known scheme with linear optical elements [Nature （London） 410 （2001） 1067], and is insensitive to the photon loss and the detection inefficieney. Experimental feasibility of our scheme with current technology is discussed.     

Mechanical and thermodynamic properties of cubic YH_2 under high pressure:Prediction from first-principles study

First-principles calculations are used to investigate the mechanical and thermodynamic properties of cubic YH2 at different pressures and temperatures. The generalized gradient approximation （GGA） with Perdew-Burke-Ernzerhof （PBE） method is used to describe the exchange-correlation energy in the present work. The calculated equilibrium lattice constant a and bulk modulus B are in good accordance with the available experimental values. According to the Born-Huang criteria for mechanical stability, elastic constants are calculated from the strain-induced stress method in a pressure range from 0 to 67.1 GPa. Isotropic wave velocities and sound velocities are discussed in detail. It is found that the Debye temperature decreases monotonically with the increase of pressure and that YH2 has low anisotropy in both longitudinal and shear-wave velocities. The calculated elastic anisotropic factors indicate that YH2 has low anisotropy at zero pressure and that its elastic anisotropy increases as pressure increases. Through the quasi-harmonic Debye model, in which phononic effects are considered, the thermodynamic properties of YH2, such as the relations of （V-Vo）/Vo to the temperature and the pressure, the dependences of heat capacity Cv and thermal expansion coefficient a on temperature and pressure ranging from 0 to 2400 K and from 0 to 65 GPa, respectively, are also discussed.     

Thermodynamic properties of 3C-SiC

In the present paper, we report on the results of various thermodynamic properties of 3C-SiC at high pressure and temperature using first principles calculations. We use the plane-wave pseudopotential density functional theory as im- plemented in Quantum ESPRESSO code for calculating various cohesive properties in ambient condition. Further, ionic motion at a finite temperature is taken into account using the quasiharmonic Debye model. The calculated thermody- namic properties, phonon dispersion curves, and phonon densities of states at different temperatures and structural phase transitions at high pressures are found to be in good agreement with experimental and other theoretical results.     

Thermodynamic Performance Characteristics of a Brownian Microscopic Heat Engine Driven by Discrete and Periodic Temperature Field

A Brownian microscopic heat engine with a particle hopping on a one-dimensional lattice driven by a discrete and periodic temperature field in a periodic sawtooth potential is investigated. In order to clarify the underlying physical pictures of the heat engine, the heat flow via the potential energy and the kinetic energy of the particles are considered simultaneously. Based on describing the jumps among the three states, the expressions of the efficiency and power output of the heat engine are derived analytically. The general performance characteristic curves are plotted by numerical calculation. It is found that the power output-efficiency curve is a loop-shaped one, which is similar to one for a real irreversible heat engine. The influence of the ratio of the temperature of the hot and cold reservoirs and the sawtooth potential on the maximum efficiency and power output is analyzed for some given parameters. When the heat flows via the kinetic energy is neglected, the power output-efficiency curve is an open-shaped one, which is similar to one for an endroeversible heat engine.     

Fabrication of pillar-array superhydrophobic silicon surface and thermodynamic analysis on the wetting state transition

Textured silicon （Si） substrates decorated with regular microscale square pillar arrays of nearly the same side length, height, but different intervals are fabricated by inductively coupled plasma, and then silanized by self-assembly octadecyl- trichlorosilane （OTS） film. The systematic water contact angle （CA） measurements and micro/nanoscale hierarchical rough structure models are used to analyze the wetting behaviors of original and silanized textured Si substrates each as a function of pillar interval-to-width ratio. On the original textured Si substrate with hydrophilic pillars, the water droplet possesses a larger apparent CAs （〉 90~） and contact angle hysteresis （CAH）, induced by the hierarchical roughness of microscale pil- lar arrays and nanoscale pit-like roughness. However, the silanized textured substrate shows superhydrophobicity induced by the low free energy OTS overcoat and the hierarchical roughness of microscale pillar arrays, and nanoscale island-like roughness. The largest apparent CA on the superhydrophobic surface is 169.8~. In addition, the wetting transition of a gently deposited water droplet is observed on the original textured substrate with pillar interval-to-width ratio increasing. Furthermore, the wetting state transition is analyzed by thermodynamic approach with the consideration of the CAH effect. The results indicate that the wetting state changed from a Cassie state to a pseudo-Wenzel during the transition.     

Thermodynamic properties of Heisenberg magnetic systems

In this paper, we present a comprehensive investigation of the effects of the transverse correlation function （TCF） on the thermodynamic properties of Heisenberg antiferromagnetic （AFM） and ferromagnetic （FM） systems with cubic lattices. The TCF of an FM system is positive and increases with temperature, while that of an AFM system is negative and decreases with temperature. The TCF lowers internal energy, entropy and specific heat. It always raises the free energy of an FM system but raises that of an AFM system only above a specific temperature when the spin quantum number is S 〉 1. Comparisons between the effects of the TCFs on the FM and AFM systems are made where possible.     

Generation of Atomic Cluster State via Adiabatic Evolution of Dark Eigenstates

We propose a scheme to generate atomic cluster states of arbitrary configuration in the cavity quantum electrodynamics （QED） system. The process is achieved via adiabatic evolution of dark states, which only requires adiabatically increasing or decreasing Rabi frequencies of laser. Thus it allows the robust implementation of entanglement against certain types of errors. Our scheme is relatively decoherence-free in the sense that excited atomic states are never populated and excited cavity photon states can be made negligible in certain conditions.     

Quantum Information Processing in a Coupled Cavity Array

We consider a one-dimensional array of L identical coupled cavities, and each cavity is doped with a two-level qubit. Experimentally, it has been developed in several varieties by the newest technology. We find that the one-qubit quantum state can be perfectly transferred through the cavity array, and the entanglement between the first two qubits can also be transferred to the last two qubits. In addition, we successfully realized the entangling gate and swap gate in the coupled cavity array.     

Comment on ＂Approximate and Conditional Teleportation of an Unknown Atomic State Without Bell-State Measurement with Two-Photon Interaction＂

In a previous work [Commun. Theor. Phys. 45 （2006） 79] a scheme was presented for approximate and conditional teleportation of an unknown atomic state in a QED-cavity without Bell-state measurement via two-photon Jaynes-Cummings model in the effective Hamiltonian approach. This comment presents an alternative method, based on the so called ＂full two-photon Jaynes-Cummings Hamiltonian approach＂. Accordingly, it describes the evolution of the two-photon degenerate process for arbitrary average photon number inside the cavity, as the correct way to implement teleportation in this scenario.     

Efficient Atomic One-Qubit Phase Gate Realized by a Cavity QED and Identical Atoms System

We present a scheme to implement a one-qubit phase gate with a two-level atom crossing an optical cavity in which some identical atoms are trapped. One can conveniently acquire an arbitrary phase shift of the gate by properly choosing the number of atoms trapped in the cavity and the velocity of the atom crossing the cavity. The present scheme provides a very simple and efficient way for implementing one-qubit phase gate.     

Controlled Quantum Teleportation Through Noisy GHZ Channel

In this paper, we propose two physical schemes for teleporting an unknown atomic state through noisy channel in cavity QED. The quantum channel is a noisy one -- a mixed GHZ state, which is more realistic in quantum information processing. We solve analytically a master equation in the Lindblad form with （L2,z, L3,z, L4,z）-type of noise in cavity Q, ED. A comparison between the two protocols are discussed.     

Efficient Scheme for Entangling Two Distant Atoms

A scheme is presented for the generation of entangled states for two atoms trapped in two distant cavities. In the scheme each atom is resonantly coupled with the respective cavity mode and driven by a strong classical field. The detection of a photon decaying from the cavities and passing through a beam-splitter collapses the atoms to an entangled state. The required atom-field interaction time is very short and thus the decoherence effect is suppressed. Our scheme is within the reach of presently available cavity QED techniques.     

Scheme for Implementing Perfect Quantum Teleportation with Non-maximally Entangled W-Class State in Cavity QED

We propose an experimentally feasible teleportation scheme with three-atom W-class state, which was first proposed by Agrawal and Pati [P. Agrawal and A. Pati, Phys. Rev. A 74 （2006） 062320 ], in cavity QED. In this scheme atoms interact simultaneously with a nonresonant cavity and there is no energy exchange between the atoms and the cavity. Thus it is insensitive to the cavity decay, which is of importance in view of experiment.     

Scheme for Remote Implementation of Partially Unknown Quantum Operation of Two Qubits in Cavity QED

By constructing the recovery operations of the protocol of remote implementation of partially unknown quantum operation of two qubits [An-Min Wang： Phys. Rev. A 74 （2006） 032317] with two-qubit Cnot gate and single qubit logic gates, we present a scheme to implement it in cavity QED. Long-lived Rydberg atoms are used as qubits, and the interaction between the atoms and the field of cavity is a nonresonant one. Finally, we analyze the experimental feasibility of this scheme.     

A new model for film bulk acoustic wave resonators

Based on cavity resonance and sandwich composite plate （3D） theoretical model for frequency dispersion characterization theory, this paper presents a universal three-dimensional and displacement profile shapes of the film bulk acoustic resonator （FBARs）. This model provides results of FBAR excited thickness-extensional and flexure modes, and the result of frequency dispersion is proposed in which the thicknesses and impedance of the electrodes and the piezoelectric material are taken into consideration; its further simplification shows good agreement with the modified Butterworth-Van-Dyke （MBVD） model. The displacement profile reflects the vibration stress distribution of electrode shapes and the lateral resonance effect, which depends on the axis ratio of the electrode shapes a/b. The results are consistent with the 3D finite element method modeling and laser interferometry measurement in general.     

Approximate Teleportation of an Unknown Atomic-Entangled State with Dissipative Atom-Cavity Resonant Jaynes-Cummings Model

We propose a scheme for approximately and conditionally teleporting an unknown atomic-entangled state in dissipative cavity QED. It is the further development of the scheme of [Phys. Rev. A 69 （2004） 064302], where the cavity mode decay has not been considered and the state teleportated is an unknown atomic state. In this paper, we investigate the influence of the decay on the approximate and conditional teleportation of the unknown atomic-entangled state, which is different from that teleportated in [Phys. Rev. A 69 （2004） 064302] and then give the fidelity of the teleportation, which depends on the cavity mode decay. The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state by means of a single atom but also the teleportation of the unknown trapped-ionentangled-state in a linear ion trap.