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.     

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.     

First-principles study of structural,electronic and optical properties of ZnF_2

The structural, electronic, and optical properties of rutile-, CaC12-, and PdF2-ZnF2 are calculated by the plane-wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constants are in reasonable agreement with the available experimental and other calculated results. The band structures show that the rutile-, CaCl2-, and PdF2-ZnF2 are all direct band insulator. The band gaps are 3.63, 3.62, and 3.36 eV, respectively. The contribution of the different bands was analyzed by the density of states. The Mulliken population analysis is performed. A mixture of covalent and weak ionic chemical bonding exists in ZnF2. Furthermore, in order to understand the optical properties of ZnF2, the dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, and optical reflectivity are also performed in the energy range from 0 to 30 eV. It is found that the main absorption parts locate in the UV region for ZnF2. This is the first quantitative theoretical prediction of the electronic and optical properties of ZnF2 compound, and it still awaits experimental confirmation.     

Electronic and Optical Properties of Rock-Salt AIN under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AIN under high pressure are investigated by first -principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AIN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area （blue shift） with increasing pressure.     

First-principles study of the electronic structure and optical properties of cubic Perovskite NaMgF_3

The structural, electronic, and optical properties of cubic perovskite NaMgF3 are calculated by plane-wave pseudopo- tential density functional theory. The calculated lattice constant a0, bulk modulus B0, and the derivative of bulk modulus B~ are 3.872/~, 78.2 GPa, and 3.97, respectively. The results are in good agreement with the available experimental and theo- retical values. The electronic structure shows that cubic NaMgF3 is an indirect insulator with a wide forbidden band gap of Eg = 5.90 eV. The contribution of the different bands is analyzed by total and partial density of states curves. Population analysis of NaMgF3 indicates that there is strong ionic bonding in the MgF2 unit, and a mixture of ionic and weak covalent bonding in the NaF unit. Calculations of dielectric function, absorption coefficient, refractive index, electronic energy loss spectroscopy, optical reflectivity, and conductivity are also performed in the energy range 0 to 70 eV.     

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.     

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.     

Multiferroic properties and exchange bias in Bi1-xSrxFeO3 （x = 0-0.6） ceramics

Multiferroic properties and exchange bias(EB) in Bi1-xSrxFeO3(x = 0–0.6) ceramics synthesized by a modified Pechini method are investigated. Sr concentration dependence of structure distorting, ferroelectric properties, and dielectric properties were studied at room temperature. Appropriate Sr doping(x = 0.05–0.2) has been found to decrease the conductivity, enhance ferroelectric properties and give rise to high dielectric constant. Compared with antiferromagnetic BiFeO3 compound, BSFO-x(0 ≤ x ≤ 0.4) ceramics show weak ferromagnetism at room temperature, and their exchange bias field and vertical magnetization shift are observed and exhibit a strong dependence on the content of Sr. This observed EB effect which keeps stable in BSFO ceramics at 10 K tend to vanish at room temperature with Sr concentration over 0.4.     

Enhanced ferroelectricity and ferromagnetism in Bio.9Bao. 1FeO3/Laz/3Srl/3MnO3 heterostructure grown by pulsed laser deposition

Bi0.9Ba0.lFeO3 （BBFO）/La2/3Srl/3MnO3 （LSMO） heterostructures are fabricated on LaA103 （100） substrates by pulsed laser deposition. Giant remnant polarization value （~ 85 μC/cm2） and large saturated magnetization value （~ 12.4 emu/cm3） for BBFO/LSMO heterostructures are demonstrated at room temperature. Mixed ferroelectric domain structures and low leakage current are observed and in favor of enhanced ferroelectrie properties in the BBFO/LSMO het- erostructures. The magnetic field-dependent magnetization measurements reveal the enhancement in the magnetic moment and improved magnetic hysteresis loop originating from the BBFO/LSMO interface. The heterostructure is proved to be effective in enhancing the ferroelectric and ferromagnetic performances in multiferroic BFO films at room temperature.     

First-principles study of the structural,elastic, and optical properties for Sr0.5Ca0.5TiO3

A detailed theoretical study of the structural, elastic, and optical properties for Sr0.5Ca0.5TiO3 is carried out by first- principles calculations. The band structure exhibits a direct bandgap of 2.08 eV at the F point in the Brillouin zone. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are derived based on the calculated elastic constants. The bulk modulus B = 153 GPa and shear modulus G = 81GPa are in good agreement with available experimental data. Poisson＇s ratio v = 0.275 suggests that Sr0.sCa0.sTiO3 should be classified as being a ductile material. Using the electronic band structure and density of states, we analyze the interband contribution to the optical properties. The real and imaginary parts of the dielectric function, as well as the optical properties such as the optical absorption coefficient, refractive index, extinction coefficient, and energy-loss spectrum are calculated. The static dielectric constant ε1 （0） and the refractive index n（0） are also investigated.     

Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study

The effects of helium （He） on the sliding and mechanical properties of a vanadium （V） E5（310）/[001] grain boundary （GB） have been investigated using a first-principles method. It has been found that He was energetically favorable sitting at the GB region with a segregation energy of -0.27 eV, which was attributed to the special atomic configurations and charge density distributions of the GB. The maximal sliding energy barrier of the He-doped GB was calculated to be 1.73 J/m^2, 35% larger than that of the clean GB. This suggested that the presence of He would hinder the V GB mobility. Based on the thermodynamic criterion, the total energy calculations indicated that the embrittlement of V GB would be enhanced by He segregation.     

N vacancy,substitutional O,and AI defects in the bandgap of composition-tunable nonstoichiometric AIN powder

AlN powders are prepared by direct nitridation via Al liquid and vapor phases in mixed atmospheres of N2 and NH3 with different NH3/N2 ratios. The reaction analysis reveals that NH3 acts as catalyst for N2 dissociation and the transportations of N, O, and Al in the liquid phase are different from those in the vapor phase. Accordingly, the products are Al-rich and composition-tunable nonstoichiometric AlN in which N, O, and Al content values change with nitridation atmosphere and temperature, leading to the variation of the relevant defect concentration. Therefore, the AlN powders exhibit prominent absorption bands around 5.30, 3.40, and 1.50 eV, which are tentatively assigned to VN, ON donors, and AlN acceptor respectively. Furthermore, a new donor named [VN-ON] complex is predicted at 4.40 eV within the 5.90 eV bandgap. It is demonstrated that the optical spectra of nonstoichiometric AlN are preferable to the nominal stoichimometric one for the identification of the defects energy level.     

A radial non-uniform helicon equilibrium discharge model

Helicon discharges have attracted great attention in the electric propulsion community in recent years. To acquire the equilibrium properties, a self-consistent model is developed, which combines the helicon/Trivelpiece-Gould （TG） waves- plasma interaction mechanism and the plasma flow theory under the confinement of the magnetic field. The calculations reproduce the central peak density phenomenon observed in the experiments. The results show that when operating in the wave coupling mode, high magnetic field strength B0 results in the deviation of the central density versus B0 from the linear relationship, while the density rise becomes flatter as the radiofrequency （rf） input power Prf grows, and the electron temperature Te radial profile is mainly determined by the characteristic of the rf energy deposition. The model could provide suggestions in choosing the B0 and Prf for medium power helicon thrusters.     

Dielectric and infrared properties of SrTiO3 single crystal doped by 3d （V,Mn, Fe,Ni） and 4f （Nd,Sm, Er） ions

In this study, the effects of doping by 3d （V, Mn, Fe, Ni） and 4f （Nd, Sm, Er） ions on dielectric and infrared properties of SrTiO3 （STO） single crystals are investigated. It is well known that doping of the SrTiO3 can change the dielectric properties of the STO from an insulator to an n-type semiconductor, and even to a metallic conductor. Dielectric and infrared （IR） properties of the undoped STO and doped STO single crystals are analyzed using dielectric spectroscopy （80 kHz-5 MHz）, transmission （200 cm^-1-4000 cm^-1）, and reflection spectroscopy （50 cm^-1-2000 cm^-1）. It is found that doping by the 3d ions reduces the value of dielectric permittivity, but the trend of temperature dependence of the dielectric permittivity remains almost unchanged. On the other hand, dielectric spectroscopy measurements for samples doped by 4f ions show the anomalous behaviors of the dielectric permittivity at temperatures around the temperature of the structural phase transition. There are two fractures of temperature dependences of inverse dielectric permittivity εr^-1 （T）. Transmittance spectroscopy measurements show that there are differences in the shape of the spectrum in the mid-IR region between the undoped STO and the one doped by 4f ions. The differences in the reflectance spectrum between the STO：Nd and STO are analyzed in detail.     

Electrical and dielectric properties of Al/p-Si and Al/perylene/p-Si type diodes in a wide frequency rangeElectrical and dielectric properties of Al/p-Si and Al/perylene/p-Si type diodes in a wide frequency rangeElectrical and dielectric properties of Al/p-Si and Al/perylene/p-Si type diodes in a wide frequency range

The perylene （C20H12） layer effect on the electrical and dielectric properties of Al/p-Si （MS） and Al/perylene/p-Si （MPS） diodes have been investigated and compared in the frequency range of 0.7 kHz-2 MHz. Experimental results show that C-V characteristics give an anomalous peak for two structures at low frequencies due to interface states （Nss） and series resistance （Rs）. The increases in C and G/o3 at low frequencies confirm that the charges at interface can easily follow an ac signal and yield excess capacitance and conductance. The frequency-dependent dielectric constant （er） and dielectric loss （e＇） are subtracted using C and G/co data at 1.5 V. The eI and e＂ values are found to be strongly dependent on frequency and voltage, and their large values at low frequencies can be attributed to the excess polarization coming from charges at traps. Plots of ln（o＇ac）-ln（w） for two structures have two linear regions, with slopes of 0.369 and 1.166 for MS, and of 0.077 and 1.061 for MPS, respectively. From the C 2-V characteristics, the doping acceptor atom concentration （NA） and barrier height （,~） for Schottky barrier diodes （SBDs） 1.303 ~ 1015 cm-3, and 1.10 and I. 13 eV, respectively. of MS and MPS types are also obtained to be 1.484 ~ 1015 and     

Effects of chromium on structure and mechanical properties of vanadium:A first-principles study

Stability and diffusion of chromium （Cr） in vanadium （V）, the interaction of Cr with vacancies, and the ideal me- chanical properties of V are investigated by first-principles calculations. A single Cr atom is energetically favored in the substitution site. Vacancy plays a key role in the trapping of Cr in V. A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV. The first-principles computational tensile test （FPCTT） shows that the ideal tensile strength is 19.1 GPa at the strain of 18% along the [100] direction for the ideal V single crystal, while it decreases to 16.4 GPa at a strain of 12% when one impurity Cr atom is introduced in a 128-atom V supercell. For shear deformation along the most preferable { 110} （111） slip system in V, we found that one substitutional Cr atom can decrease the cleavage energy （7cl） and simultaneously increase the unstable stacking fault energy （]＇us） in comparison with the ideal V case. The reduced ratio of ]＇cl/]＇us in comparison with pure V suggests that the presence of Cr can decrease the ductility of V.     

Transport properties and anomalous fatigue effect of Ag/Bi0.9La0.lFeO3/La0.7Sr0.3MnO3 heterostructures

The transport properties and fatigue effect of Ag/Bi0.9La0.lFeO3/La0.7Sr0.3MnO3 heterostructures are described. By examining the I-V curves, an anomalous fatigue effect was found and its influences on resistive states were studied. I-V curves combined with C-f spectra were used to directly analyze the transport properties and fatigue effect. Compared to the first I-V cycle state, this structure shows more than one order increase of resistance after 100 cycles of ＂I-V curve training＂. The redistribution of oxygen vacancies in the depletion layer of Ag/Bi0.9La0.lFeO3 is believed to be responsible for the different resistance mechanisms and tenfold magnitude drop in resistance. The resistive switching is understood to be caused by electric field-induced carrier trapping and detrapping, which changes the depletion layer thickness at the Ag/Bi0.9La0.lFeO3 interface.     

Generation and Properties of Two-Mode Circular States

Two-mode circular states, which are superposition states from some two-mode coherent states, are studied theoretically. It is shown that under certain conditions two-mode circular states may exhibit nonclassical effects, such as sub-Poissonian statistics and intermode correlation. We propose schemes to generate two-mode circular states by the interaction of a trapped ion with traveling wave lasers.     

Preparation of multi-walled carbon nanotube–Fe composites and their application as light weight and broadband electromagnetic wave absorbers

Multi-walled carbon nanotube （MWCNT）-Fe composites were prepared via the metal organic chemical vapor deposi- tion by depositing iron pentacarbonyl on the surface of MWCNTs. The structural and morphological analyses demonstrated that Fe nanoparticles were deposited on the surface of the MWCNTs. The electromagnetic properties of the MWCNTs were significantly changed, and the absorbing capacity evidently improved after the Fe deposition on the MWCNT surface. A minimum reflection loss of -29.4 dB was observed at 8.39 GHz, and the less than -10 dB bandwidth was about 10.6 GHz, which covered the whole X band （8.2-12.4 GHz） and the whole Ku band （12.4-18 GHz）, indicating that the MWCNT-Fe composites could be used as an effective microwave absorption material.     

Rational doping for zinc oxide and its influences on morphology and optical properties

Zinc oxide(ZnO) nanopowders doped with different metal ions(Me, Me = Sn4+, In3+, Mn2+, and Co2+) are prepared by a simple sol–gel method. Influences of the ion doping on morphology and optical properties of the resulting ZnxMeyO are investigated by scanning electron microscopy, X-ray diffraction, UV-vis absorption spectrum, and photoluminescence. The morphology of ZnO can be tailored by ion doping, which is closely related not only to the ionic radii and electronegativities of the doped ions, but also to their oxidation states and electron configurations. The optical band gap and photoluminescence of ZnO can also be modulated by ion doping, which results from a combination of different effects, Burstein–Moss, band tail, charge compensation, sp–d exchange, non-radiative recombination, and blocking barrier. This may offer us a viable approach to tuning the(optical) properties of ZnO-based materials via rational ion doping.