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.     

First-principles study on magnetism of different dimensional Ru systems

The magnetism, the magnetocrystalline anisotropy and the optical properties of the monolayer and atomic chain of 4d transition-metal Ru are investigated by using the full-potential linearized-augmented-plane-wave method in a generalized gradient approximation. The magnetic moments are 1.039~μ __B/atom and 1.130~μ_B/atom for the monolayer and atomic chain, respectively. Both systems have large magnetocrystalline anisotropy energy (MAE). The magnetic easy axis is normal to the monolayer and perpendicular to the chain axis in the atomic chain. The optical properties of the two low-dimensional Ru systems are investigated by calculating the complex optical conductivity tensor. Both systems exhibit anisotropy in photoconductivity, especially for the atomic chain. The physical origins of MAE and photoconductivity are studied based on electronic structures. It is found that the changes in crystal field caused by different symmetry-breaking mechanisms in the two low-dimensional Ru systems result in MAE through spin--orbit coupling, while the anisotropy in photoconductivity mainly comes from the crystallographic anisotropy.     

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.     

A density functional theoretical investigation of RhSin（n = 1-6） clusters

This paper computationally investigates the RhSin （n = 1 6） clusters by using a density functional approach. Geometry optimizations of the RhSin （n = 1 6） clusters are carried out at the B3LYP level employing LanL2DZ basis sets. It presents and discusses the equilibrium geometries of the RhSin （n = 1-6） clusters as well as the corresponding averaged binding energies, fragmentation energies, natural populations, magnetic properties, and the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Theoretical results show that the most stable RhSin（n = 1-6） isomers keep an analogous framework of the corresponding Sin＋1 clusters, the RhSi3 is the most stable cluster in RhSin （n = 1-6） isomers. Furthermore, the charges of the lowest-energy RhSin （n = 1-6） clusters transfer mainly from Si atom to Rh atom. Meanwhile, the magnetic moments of the RhSin（n = 1-6） arises from the 4d orbits of Rh atom. Finally, compared with the Sin＋1 cluster, the chemical stability RhSin clusters are universally improved.     

Microwave properties and surface topography of softmagnetic films with high resistivity

A single layer of CoFeB and a multilayer of CoFeB--MgO films are prepared by means of DC/RF magnetron sputter deposition. The excellent microwave properties and high electrical resistivity are simultaneously achieved in the discontinuous multilayer structure of [Co₄₄Fe₄₄B₁₂(0.7nm)/MgO(0.4nm)]_{40} film. This film has a high permeability ({μ \prime }) (larger than 100 below 2.1GHz), a high magnetic loss (μ') (larger than 100 in a range from 1.5 to 3.3GHz), a resistivity of 3.3× 10^*     

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.     

First-principles calculations for elastic properties of rutile TiO2 under pressure

This paper studies the equilibrium structure parameters and the dependences of the elastic properties on pressure for rutile TiO2 by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density functional theory. The obtained equilibrium structure parameters, bulk modulus B0 and its pressure derivative B′0 are in good agreement with experiments and the theoretical results. The six independent elastic constants of rutile TiO2 under pressure are theoretically investigated for the first time. It is found that, as pressure increases, the elastic constants C11, C33, C66, C12 and C13 increase, The variation of elastic constant C44 is not obvious and the anisotropy will weaken.     

Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer (GaN)1-x(ZnO)x

Nonisovalent (GaN)$_{1-x}$(ZnO)$_x$ alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap. Unfortunately, the lack of two-dimensional (2D) configurations as well as complete stoichiometries hinders to further explore the thermal transport, thermoelectrics, and adsorption/permeation. We identify that multilayer (GaN)$_{1-x}$(ZnO)$_x$ stabilize as wurtzite-like $Pm$-(GaN)$_3$(ZnO)$_1$, $Pmc2_1$-(GaN)$_1$(ZnO)$_1$, $P3m1$-(GaN)$_1$(ZnO)$_2$, and haeckelite $C2/m$-(GaN)$_1$(ZnO)$_3$ via structural searches. $P3m1$-(GaN)$_1$(ZnO)$_2$ shares the excellent thermoelectrics with the figure of merit $ZT$ as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity, which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions. The $p$-$d$ coupling is prohibited from the group theory in $C2/m$-(GaN)$_1$(ZnO)$_3$, which thereby results in the anomalous band structure versus ZnO composition. To unveil the adsorption/permeation of H$^+$, Na$^+$, and OH$^-$ ions in $AA$-stacking configurations, the potential wells and barriers are explored from the Coulomb interaction and the ionic size. Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D (GaN)$_{1-x}$(ZnO)$_x$ alloys.     

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.     

Structural evolution and molecular dissociation of H2S under high pressures

Solid H$_{2}$S as the precursor for H$_{3}$S with incredible superconducting properties under high pressure, has recently attracted extensive attention. Here in this work, we propose two new phases of H$_{2}$S with $P$4$_{2}/n$ and $I$4$_{1}/a$ lattice symmetries in a pressure range of 0 GPa-30 GPa through first-principles structural searches, which complement the phase transition sequence. Further an $ab initio$ molecular dynamics simulation confirms that the molecular phase $P2/c$ of H$_{2}$S is gradually dissociated with the pressure increasing and reconstructs into a new $P$2$_{1}/m$ structure at 160 GPa, exhibiting the superconductivity with $T_{\rm c}$ of 82.5 K. Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of H$_{2}$S.     

Study of valence intersubband absorption in tensile strained Si/SiGe quantum wells

The hole subband structures and effective masses of tensile strained Si/Sil-yGey quantum wells are calculated by using the 6 × 6 k·p method. The results show that when the tensile strain is induced in the quantum well, the light-hole state becomes the ground state, and the light hole effective masses in the growth direction are strongly reduced while the in-plane effective masses are considerable. Quantitative calculation of the valence intersubband transition between two light hole states in a 7nm tensile strained Si/Si0.55Ge0.45 quantum well grown on a relaxed Si0.5Ge0.5 （100） substrates shows a large absorption coefficient of 8400 cm^-1.     

Anisotropic properties of TaS2

The anisotropic properties of 1T- and 2H-TaS2 axe investigated by the density functional theory within the framework of full-potential linearized augmented plane wave method. The band structures of 1T- and 2H-TaS2 exhibit anisotropic properties and the calculated electronic specific-heat coefficient γ of 2H-TaS2 accords well with the existing experimental value. The anisotropic frequency-dependent dielectric functions including the effect of the Drude term are analysed, where the ε^xx（ω） spectra corresponding to the electric field E perpendicular to the z axis show excellent agreement with the measured results except for the ε1^xx（ω） of 1T-TaS2 below the energy level of 2.6 eV which is due to the lack of the enough CDW information for reference in our calculation. Furthermore, based on the values of optical effective mass ratio P of 1T and 2H phases it is found that the anisotropy in 2H-TaS2 is stronger than that in 1T-TaS2.     

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.     

Pressure-induced stable structures and physical properties of Sr-Ge system

We have systematically investigated the structures of Sr-Ge system under pressures up to 200 GPa and found six stable stoichiometric structures, they being Sr$_{3}$Ge, Sr$_{2}$Ge, SrGe, SrGe$_{2}$, SrGe$_{3}$, and SrGe$_{4}$. We demonstrate the interesting structure evolution behaviors in Sr-Ge system with the increase of germanium content, Ge atoms arranging into isolated anions in Sr$_{3}$Ge, chains in Sr$_{2}$Ge, square units in SrGe, trigonal units and hexahedrons in SrGe$_{2}$, cages in SrGe$_{3}$, hexagons and Ge$_{8}$ rings in SrGe$_{4}$. The structural diversity produces various manifestations of electronic structures, which is of benefit to electrical transportation. Among them, these novel phases with metallic structures show superconductivity (maximum $T_{\rm c}\sim 8.94$ K for Pmmn Sr$_{3}$Ge). Notably, the n-type semiconducting Pnma SrGe$_{2}$ structure exhibits high Seebeck coefficient and excellent electrical conductivity along the $y$ direction, leading to a high $ZT$ value up to 1.55 at 500 K, which can be potential candidates as high-performance thermoelectrics. Our results will enable the development of fundamental science in condensed matter physics and potential applications in novel electronics or thermoelectric materials.     

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.     

Structures and electronic properties of SimN8-m（0 〈 m 〈 8） clusters： a density functional theory study

The geometries, electronic structures and related properties of SimN8-m（0 〈 m 〈 8） clusters are studied using density functional theory （DFT） with hybrid functional B3LYP. The calculated results reveal several trends. For any stoichiometric clusters, the lowest energy isomers with an alteration of N and Si atoms are favourable in energy if the numbers of Si and N atoms are large enough to form ... Si N-Si-N... alternative chains. The bond lengths of single Si-N bonds are very close to the corresponding values of the bulk and other SiN clusters. The geometries for N-rich and Si4N4 clusters are planar structures, but three-dimensional structures are favourable in energy for Si-rich clusters. With the increase of m, the isotropic polarizability and average polarizability increase, the total binding energies generally decrease, the HOMO-LUMO gap and vertical ionization potential oscillate with increasing number of valence electrons, and their values with even valence electrons are larger than those with odd valence electrons. The atomic charges, IR and Raman properties are also reported.     

Enhanced optical nonlinear absorption of graded Au--TiO2 composite films

This paper reports that single-layer and graded Au-TiO2 granular composite films with Au atom content 15%- 66% were prepared by using reactive co-sputtering technique. The third-order optical nonlinearity of single-layer and graded composite films was investigated by using s- and p-polarized Z-scans in femtosecond time scale. The nonlinear absorption coefficient βeff of single-layer Au-TiO2 films is measured to be -2.3×10^3-0.76×10^3 cm/GW with Au atom content 15%-66%. The βeff value of the 10-layer Au-TiO2 graded film is enhanced to be -2.1×10^4cm/GW calculated from p-polarized Z-scans, which is about ten times the maximum βeff of single-layer films. Broadened response in the wavelength region 730-860 nm of the enhanced optical nonlinearity of graded Au-TiO2 composite films was also investigated.     

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.     

Spontaneous magnetostriction of Y2Fe16Al compound

The structure and magnetic properties of Y₂Fe₁₆Al compound have been investigated by means of x-ray diffraction and magnetization measurements. The Y₂Fe Fe₁₆Al compound has a hexagonal Th$_{2}$Ni$_{17}$-type structure. Negative thermal expansion was found in Y₂Fe₁₆Al compound in the temperature range from 332 to 438K by x-ray dilatometry. The coefficient of the average thermal expansion is \alpha =-3.4\times 10^-5K^-1. The spontaneous magnetostrictive deformations from 293 to 427K have been calculated based on the differences between the experimental values of the lattice parameters and the corresponding values extrapolated from the paramagnetic range. The result shows that the spontaneous volume magnetostrictive deformation \textit{$\omega $}$_{\rm S}$ decreases from 5.4$\times $10^-3to near zero with temperature increasing from 293 to 427K, the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm c}$ along the $c$ axis is much larger than the spontaneous linear magnetostrictive deformation \textit{$\lambda $}$_{\rm a}$ in basal-plane in the same temperature range except near 427K.     

Theoretical study of M6X2 and M6XX' structure (M = Au,Ag; X,X' = S,Se): Electronic and optical properties,ability of photocatalytic water splitting,and tunable properties under biaxial strain

MoS$_{2}$, a transition metal dichalcogenide (TMDC), has attracted significant amount of attention due to its direct bandgap, tunability and optical properties. Recently, a novel structure consisting of MoS$_{2}$ and noble metal nanoclusters has been reported. Inspired by this, first principle calculations are implemented to predict the structures of $M_{6}X_{2}$ and $M_{6}XX'$ ($M= {\rm Au}$, Ag; $X$, $X' ={\rm S}$, Se). The calculated bandgap, band edge position, and optical absorption of these structures prove that the silver compounds (Ag$_{6}X_{2 }$ and Ag$_{6}XX'$) have great potential for catalytic water splitting. In addition, biaxial strain (tensile strain and compressive strain) is applied to adjust the properties of these materials. The bandgap presents a quasi-linear trend with the increase of the applied strain. Moreover, the transition between the direct and indirect bandgap is found. The outstanding electronic and optical properties of these materials provide strong evidence for their application in microelectronic devices, photoelectric devices, and photocatalytic materials.