Density functional study on chirospectra of hydrogen-bonded systems X-（H2O）3（X=F,Cl,Br,I）

This paper calculates the molecular structures,infrared,Raman,circular dichroism spectra and optical rotatory powers of some hydrogen-bonded supramolecular systems as a cyclic water trimer,(H2O)3 and its pyramidal halide complexes,X-(H2O)3(X = F,Cl,Br,I) with the gradient-corrected density functional theory method at the B3LYP/6-311++G(2d,2p) and B3LYP/Aug-cc-pVTZ levels.It finds that the complexation of halide anions with the water trimer can efficiently modulate the chirally optical behaviors.The calculated vibrational circular dichroism spectrum illuminates that the vibrational rotational strength of S(+)-(H2O)3 mostly originates from the O-H rocking modes,whereas chirality of S(-)-X-(H2O)3(X = F,Cl,Br,I) has its important origin in the O-H stretching modes.The calculated optical rotatory power demonstrates that S(+)-(H2O)3 and S(+)-F(H2O)3 are positively chiral,whereas S(-)-X-(H2O)3(X = Cl,Br,I) are negatively chiral.With the polarizable continuum model,calculated bulk solvent effect in the solvents water and carbontetrachloride and argon shows that the positive chirality of S(+)-(H2O)3 is enhanced and the negative chirality of S(-)-X-(H2O)3(X = Cl,Br,I) and the positive chirality of S(+)-F(H2O)3 are reduced with an augmentation of the solvent dielectric constant.     

A new transition metal diphosphide α-MoP2 synthesized by a high-temperature and high-pressure technique

Monoclinic $\alpha $-MoP$_{2}$, with the OsGe$_{2}$-type structure (space group $C2/m$, $Z = 4$) and lattice parameters $a = 8.7248(11) $ Å, $b = 3.2322(4) $ Å, $c = 7.4724(9) $ Å, and $\beta =119.263^\circ $, was synthesized under a pressure of 4 GPa at a temperature between 1100 ${^\circ}$C and 1200 ${^\circ}$C. The structure of $\alpha $-MoP$_{2}$ and its relationship to other transition metal diphosphides are discussed. Surprisingly, the ambient pressure phase orthorhombic $\beta $-MoP$_{2}$ (space group Cmc2$_{1}$) is denser in structure than $\alpha $-MoP$_{2}$. Room-temperature high-pressure x-ray diffraction studies exclude the possibility of phase transition from $\beta $-MoP$_{2}$ to $\alpha $-MoP$_{2}$, suggesting that $\alpha $-MoP$_{2}$ is a stable phase at ambient conditions; this is also supported by the total energy and phonon calculations.     

A new analysis of the ν2 fundamental band of H2O^＋＊

This paper reports that the absorption spectra of H2O^＋ have been measured by tunable mid-infrared diode laser spectroscopy in the spectral range of 1100-1380 cm^-1. The H2O＋ ions are generated in an AC glow discharge of the gaseous mixtures of H2O/He and detected with the velocity modulation technique. Forty new lines are assigned to the ν2 fundamental band of H2O^＋ （X^2B1）. The observed lines together with other data published previously are fitted to the standard effective Hamiltonian of an asymmetric top, yielding a set of improved rotational constants, spin-rotation constants and their quartic and sextic centrifugal distortion constants for the ν2=1 vibrational state of H2O＋.     

Pressure Study on New Superconducting Germanium Clathrates

We investigate the low temperature properties of the recently discovered clathrates Ba 6 Ge 25 and Na 2 Ba 4 Ge 25 by tuning both materials with hydrostatic pressure. At ambient pressure, Ba 6 Ge 25 undergoes a two-step structural phase transition between 230 K and 180 K from metallic behavior to a high-resistivity state. A superconducting transition occurs at T_{C}\approx 0.24\,\hbox{K} out of the resulting bad metal ( \rho_{0}\approx 1.5\,\hbox{m}\Omega\;\hbox{cm} ). With increasing pressure, the structural phase transition is shifted to lower temperature but T C increases drastically. T C reaches a maximum value of 3.85 K at the critical pressure p_{C}\approx 2.8\,\hbox{GPa} , where the structural distortion is completely suppressed and the system exhibits metallic behavior. On replacing 1/3 of the Ba atoms with Na (Na 2 Ba 4 Ge 25 ), no structural transformation is observed below room temperature, and the superconducting transition temperature is higher (T_{C}(p = 0) \approx 1.05\,\hbox{K}) than in the undoped case at ambient pressure but decreases slightly with increasing pressure.     

Physical Properties of Group 14 in $P6_{2}$22 Phase: First-Principles Calculations *

Two new Group IV element allotropes Si$_{3}$ and Ge$_{3}$ in P6$_{2}$22 phase are predicted in this work and their physical properties are investigated using the density functional theory. Each of the newly predicted allotropes has a super dense structure, which is mechanically, dynamically, and thermodynamically stable, as verified by elastic constants, phonon dispersion spectra and relative enthalpies, respectively. The mechanical anisotropy propertiesare studied in detail by illustrating the directional dependence of Young's modulus, discussing the universal anisotropic index, and calculating shear anisotropy factors together with bulk moduli. It shows that P6$_{2}$22-Si$_{3}$ exhibits the greater anisotropy than P6$_{2}$22-Ge$_{3}$,and interestingly both of the newly predicted crystals appear to be isotropic in the (001) plane. Additionally, the Debye temperature, sound velocities, and the minimum thermal conductivity are examined to evaluate the thermodynamic properties of C$_{3}$, Si$_{3}$, and Ge$_{3}$ in P6$_{2}$22 phase, and the electronic band structures are achieved by HSE06 hybrid functional, which indicate that P6$_{2}$22-C$_{3}$ and -Si$_{3}$ are indirect band gap semiconductors and P6$_{2}$22-Ge$_{3}$ exhibits the metallic feature.     

High density gas state at water/graphite interface studied by molecular dynamics simulation

In this paper molecular dynamics simulations are performed to study the accumulation behaviour of N2 and H2 at water/graphite interface under ambient temperature and pressure. It finds that both N2 and H2 molecules can accumulate at the interface and form one of two states according to the ratio of gas molecules number to square of graphite surface from our simulation results： gas films （pancake-like） for a larger ratio and nanobubbles for a smaller ratio. In addition, we discuss the stabilities of nanobubbles at different environment temperatures. Surprisingly, it is found that the density of both kinds of gas states can be greatly increased, even comparable with that of the liquid N2 and liquid H2. The present results are expected to be helpful for the understanding of the stable existence of gas film （pancake-like） and nanobubbles.     

Analysis of Dα（Hα） spectrum emitted in front of the limiter in HT-7^＊

In order to understand the recycling and emission processes of hydrogen atoms in HT 7, spectral profiles of the Dα（Hα） line emitted in front of the limiter have been observed with a high-resolution spectrometer and simulated by using the neutral particle transport code DEGAS 2. The results show that four processes are necessary to interpret the Dα（Hα） line shape： 1） atom desorption, 2） molecular dissociation, 3） particle reflection, and 4） charge-exchange. The products of the first two processes are cold atoms which emit photons near the peak of Dα（Hα） line shape, and those from the last two are warm atoms contributing to the blue side of the spectrum. For a typical ohmic discharge （shot 68520 ne（0） ≈ 3× 10^19 m^-3. these components contribute 32%, 15%, 32% and 21%, respectively. Dα（Hα） line shapes under different plasma parameters are also discussed in this paper.     

溶胶凝胶法制备参氟二氧化锡薄膜

利用溶胶凝胶方法，在硅碱玻璃底板上制备的透明低电阻SnO2:F薄膜，是一种低辐射导电薄膜。将SnCl4·5H2O 和 NH4F 溶解在50%乙醇和50%水的溶液中。制备条件为底板温度450℃，喷嘴与底板之间的距离60mm,载气流速8 L/min，制备时间5分钟。制成的SnO2:F薄膜面电阻为2Ω/□，可重复性好。并且文中还定性给出了SnO2:F薄膜其红外反射率与面电阻之间的关系。     

Evolution of superconductivity and charge order in pressurized RbV3Sb5

The kagome metals AV₃Sb₅(A=K,Rb,Cs)under ambient pressure exhibit an unusual charge order,from which superconductivity emerges.In this work,by applying hydrostatic pressure using a liquid pressure medium and carrying out electrical resistance measurements for RbV₃Sb₅,we find that the charge order becomes suppressed under a modest pressure pc(1.4 GPa3Sb₅.Our findings point to qualitatively similar temperature-pressure phase diagrams in KV₃Sb₅ and RbV₃Sb₅,{and suggest a close link}between the second superconducting dome and the high-pressure resistance anomalies.     

First-principles calculations of structure and high pressure phase transition in gallium nitride

The phase transitions of semiconductor GaN from the Wurtzite (WZ) structure and the zinc-blende (ZB) structure to the rocksalt (RS) structure are investigated by using the first-principles plane-wave pseudopotential density functional method combined with the ultrasoft pseudopotential scheme in the generalized gradient approximation (GGA) correction. It is found that the phase transitions from the WZ structure and the ZB structure to the RS structure occur at pressures of 46.1 GPa and 45.2 GPa, respectively. The lattice parameters, bulk moduli and their pressure derivatives of these structures of GaN are also calculated. Our results are consistent with available experimental and other theoretical results. The dependence of the normalized formula-unit volume $V/V_{0 }$ on pressure $P$ is also successfully obtained.     

High-pressure study of topological semimetals XCd2Sb2 (X = Eu and Yb)

Topological materials have aroused great interest in recent years, especially when magnetism is involved. Pressure can effectively tune the topological states and possibly induce superconductivity. Here we report the high-pressure study of topological semimetals $X$Cd$_{2}$Sb$_{2}$ ($X = {\rm Eu} $ and Yb), which have the same crystal structure. In antiferromagnetic (AFM) Weyl semimetal EuCd$_{2}$Sb$_{2}$, the Néel temperature (${T}_{\rm N}$) increases from 7.4 K at ambient pressure to 50.9 K at 14.9 GPa. When pressure is above 14.9 GPa, the AFM peak of resistance disappears, indicating a non-magnetic state. In paramagnetic Dirac semimetal candidate YbCd$_{2}$Sb$_{2}$, pressure-induced superconductivity appears at 1.94 GPa, then ${ T}_{\rm c}$ reaches to a maximum of 1.67 K at 5.22 GPa and drops to zero at about 30 GPa, displaying a dome-shaped temperature-pressure phase diagram. High-pressure x-ray diffraction measurement demonstrates that a crystalline-to-amorphous phase transition occurs at about 16 GPa in YbCd$_{2}$Sb$_{2}$, revealing the robustness of pressure-induced superconductivity against structural instability. Similar structural phase transition may also occur in EuCd$_{2}$Sb$_{2}$, causing the disappearance of magnetism. Our results show that $X$Cd$_{2}$Sb$_{2}$ ($X = {\rm Eu}$ and Yb) is a novel platform for exploring the interplay among magnetism, topology, and superconductivity.     

Magnetic interactions in the geometrically frustrated triangular lattice antiferromagnet CuFeO2

The spin-wave excitations of the geometrically frustrated triangular lattice antiferromagnet CuFeO2 have been measured using high resolution inelastic neutron scattering. Antiferromagnetic interactions up to third nearest neighbors in the ab plane (J1, J2, J3, with J{2}/J{1} approximately 0.44 and J{3}/J{1} approximately 0.57), as well as out-of-plane coupling (J{z}, with J{z}/J{1} approximately 0.29) are required to describe the spin-wave dispersion relations, indicating a three-dimensional character of the magnetic interactions. Two energy dips in the spin-wave dispersion occur at the incommensurate wave vectors associated with multiferroic phase and can be interpreted as dynamic precursors to the magnetoelectric behavior in this system.     

The structures and properties of FeSin/FeSi\hbox{$_{\mathsf{n}}^{+}$}+n/FeSi\hbox{$_{\mathsf{n}}^{-}$}−n (n = 1 ~ 8) clusters

The geometry, stability, and electronic properties of iron-doped silicon clusters FeSi _n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n (n = 1 ~ 8) have been systematically investigated using the density functional theory (DFT) approach at the B3LYP/6-311+G* level. Our results show that the ground state structures of FeSi _n /FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n change from planar to three-dimensional for n > 3. Bipyramidal structures, or their face-capped isomers, are favored for the larger clusters. For neutral FeSi _n clusters, their ground state structures are the trigonal, tetragonal, capped tetragonal, capped pentagonal, and combined tetragonal bipyramids for n = 4 ~ 8, respectively. The lowest-energy structures of the anionic FeSi\hbox{$_{n}^{-}$}?n clusters essentially retain similar frameworks to their neutral counterparts, while those of the cationic FeSi\hbox{$_{n}^{+}$}+n clusters are significantly deformed; this is confirmed by their calculated ionization potential and electronic affinity values. For most of the stable structures, the spin electronic configurations are s = 1 or 2 for neutral FeSi _n , s = 3/2 or 5/2 for ionic FeSi\hbox{$_{n}^{+}$}+n/FeSi\hbox{$_{n}^{-}$}?n. The average binding energy values generally increase with increasing cluster size, indicating the clusters can continue to gain energy during the growth process. Fragmentation and second-order energy peaks (maxima) are found at n = 2, 5, and 7 for FeSi _n /FeSi\hbox{$_{n}^{-}$}?n, n = 4 and 6 for FeSi\hbox{$_{n}^{+}$}+n, suggesting that these clusters possess higher relative stability. Furthermore, the HOMO-LUMO gap values show that anionic FeSi\hbox{$_{n}^{-}$}?n have greater chemical reactivity than cationic FeSi\hbox{$_{n}^{+}$}+n and neutral FeSi _n , except when n = 7.     

Studies of K-shell x-ray energy shifts induced by MeV/u heavy ions

This paper reports that the K x-ray spectra of the thin target 47Ag, 48Cd, 49In and 50Sn were measured by an HPGe semi-conductor detector in collisions with 84.5 MeV 6C4+ ions. Our experiment revealed the Kα x-ray energy shifts were not obvious and the Kβ1 x-ray energy shifts were about 90～110 eV. The simple model of Burch et al has been previously used to calculate the K x-ray energy shifts due to an additional vacancy in 2p orbit. The present work extends the model of Burch to calculate the x-ray energy shifts of multiple ionized atoms induced by heavy ions with kinetic energy of MeV/u. In addition to our experimental results, many other experimental results are compared with the calculated values by using the model.     

Steady-state and transient electronic transport properties of β-(AlxGa1-x)2O3/Ga2O3 heterostructures: An ensemble Monte Carlo simulation

The steady-state and transient electron transport properties of $\beta $-(Al$_{x}$Ga$_{1-x}$)$_{2}$O$_{3}$/Ga$_{2}$O$_{3}$ heterostructures were investigated by Monte Carlo simulation with the classic three-valley model. In particular, the electronic band structures were acquired by first-principles calculations, which could provide precise parameters for calculating the transport properties of the two-dimensional electron gas (2DEG), and the quantization effect was considered in the $\varGamma $ valley with the five lowest subbands. Wave functions and energy eigenvalues were obtained by iteration of the Schrödinger-Poisson equations to calculate the 2DEG scattering rates with five main scattering mechanisms considered. The simulated low-field electron mobilities agree well with the experimental results, thus confirming the effectiveness of our models. The results show that the room temperature electron mobility of the $\beta $-(Al$_{0.188}$Ga$_{0.812}$)$_{2}$O$_{3}$/Ga$_{2}$O$_{3}$ heterostructure at 10 kV$ \cdot$cm$^{-1}$ is approximately 153.669 cm$^{2}\cdot$V$^{-1}\cdot$s$^{-1}$, and polar optical phonon scattering would have a significant impact on the mobility properties at this time. The region of negative differential mobility, overshoot of the transient electron velocity and negative diffusion coefficients are also observed when the electric field increases to the corresponding threshold value or even exceeds it. This work offers significant parameters for the $\beta$-(Al$_{x}$Ga$_{1-x}$)$_{2}$O$_{3}$/Ga$_{2}$O$_{3}$ heterostructure that may benefit the design of high-performance $\beta$-(Al$_{x}$Ga$_{1-x}$)$_{2}$O$_{3}$/Ga$_{2}$O$_{3}$ heterostructure-based devices.     

Incommensurate-commensurate magnetic phase transition in double tungstate Li2Co(WO4)2

Magnetic susceptibility, specific heat, and neutron powder diffraction measurements have been performed on polycrystalline Li$_{2}$Co(WO$_{4}$)$_{2}$ samples. Under zero magnetic field, two successive magnetic transitions at $T_{\rm N1}\sim 9.4$ K and $T_{\rm N2}\sim 7.4$ K are observed. The magnetic ordering temperatures gradually decrease as the magnetic field increases. Neutron diffraction reveals that Li$_{2}$Co(WO$_{4}$)$_{2}$ enters an incommensurate magnetic state with a temperature dependent $\bm k$ between $T_{\rm N1}$ and $T_{\rm N2}$. The magnetic propagation vector locks-in to a commensurate value $\bm k = (1/2, 1/4, 1/4)$ below $T_{\rm N2}$. The antiferromagnetic structure is refined at 1.7 K with Co$^{2+}$ magnetic moment 2.8(1) $\mu_{\rm B}$, consistent with our first-principles calculations.     

Electromagnetic wave absorption properties of Ba(CoTi)xFe12-2xO19@BiFeO3 in hundreds of megahertz band

The high-performance electromagnetic (EM) wave absorption material Ba(CoTi)$_{x}$Fe$_{12-2x}$O$_{19}$@BiFeO$_{3}$ was prepared by solid-state reaction, and its EM wave absorption properties were deeply studied. The results revealed that Ba(CoTi)$_{x}$Fe$_{12-2x}$O$_{19}$@BiFeO$_{3}$ could obtain excellent absorption properties in hundreds of megahertz by adjusting the Co$^{2+}$-Ti$^{4+}$ content. The best comprehensive property was obtained for $x=1.2$, where the optimal reflection loss ($RL$) value reaches $-30.42$ dB at about 600 MHz with thickness of 3.5 mm, and the corresponding effective absorption band covers the frequency range of 437 MHz-1 GHz. Moreover, the EM wave absorption mechanism was studied based on the simulation methods. The simulated results showed that the excellent EM wave absorption properties of Ba(CoTi)$_{x}$Fe$_{12-2x}$O$_{19}$@BiFeO$_{3}$ mainly originated from the internal loss caused by natural resonance, and the interface cancelation further improved the absorption properties and resulted in $RL$ peaks.     

First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS

In this paper the elastic and thermodynamic properties of the cubic zinc-blende structure BeS at different pressures and temperatures are investigated by using \textit{ab initio} plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The calculated results are in excellent agreement with the available experimental data and other theoretical results. It is found that the zinc-blende structure BeS should be unstable above 60GPa. The thermodynamic properties of the zinc-blende structure BeS are predicted by using the quasi-harmonic Debye model. The pressure-volume-temperature ($P-V-T$) relationship, the variations of the thermal expansion coefficient $\alpha$ and the heat capacity $C_{V}$ with pressure $P$ and temperature $T$, as well as the Gr\"{u}neisen parameter-pressure-temperature ($\gamma -P-T$) relationship are obtained systematically in the ranges of 0--90GPa and 0--2000K.     

Josephson vortices and intrinsic Josephson junctions in the layered iron-based superconductor Ca10(Pt3As8)((Fe0.9Pt0.1)2As2)5

Modulated electronic state due to the layered crystal structures brings about moderate anisotropy of superconductivity in the iron-based superconductors and thus Abrikosov vortices are expected in the mixed state. However, based on the angular and temperature dependent transport measurements in iron-based superconductor Ca$_{10}$(Pt$_3$As$_8$)((Fe$_{0.9}$Pt$_{0.1}$)$_2$As$_2$)$_5$ with $T_{\rm c} \simeq 12$ K, we find clear evidences of a crossover from Abrikosov vortices to Josephson vortices at a crossover temperature $T^{\star} \simeq 7 $ K, when the applied magnetic field is parallel to the superconducting FeAs layers, i.e., the angle between the magnetic field and the FeAs layers $\theta = 0^\circ$. This crossover to Josephson vortices is demonstrated by an abnormal decrease (increase) of the critical current (flux-flow resistance) below $T^{\star}$, in contrast to the increase (decrease) of the critical current (flux-flow resistance) above $T^{\star}$ expected for Abrikosov vortices. Furthermore, when $\theta$ is larger than $0.5^\circ$, the flux-flow resistance and critical current have no anomalous behaviors across $T^{\star}$. These anomalous behaviors can be understood in terms of the distinct transition from the well-pinned Abrikosov vortices to the weakly-pinned Josephson vortices upon cooling, when the coherent length perpendicular to the FeAs layers $\xi_\bot$ becomes shorter than half of the interlayer distance $d/2$. These experimental findings indicate the existence of intrinsic Josephson junctions below $T^{\star}$ and thus quasi-two-dimensional superconductivity in Ca$_{10}$(Pt$_3$As$_8$)((Fe$_{0.9}$Pt$_{0.1}$)$_2$As$_2$)$_5$, similar to those in the cuprate superconductors.     

First-principles study on the electronic structure and optical properties of T12Cd2（SO4）3 and Rb2Cd2（SO4）3

With the help of ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculating the electronic structure and linear optical properties is carried out for XCd2（SO4）3 （X =Tl, Rb）. The results show that Tl2Cd2（SO4）3 （TlCdS） has a larger band gap than Rb2Cd2（SO4）3 （RbCdS） and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states （PDOS）, we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation （Tl and Rb） and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds （Cd-O, Rb-O, and Tl-O）. The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV.