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By means of first-principles calculations, we explore systematically the geometric, electronic and piezoelectric properties of multilayer SnSe. We find that these properties are layer-dependent, indicating that the interlayer interaction plays an important role. With increasing the number of SnSe layers from 1 to 6, we observe that the lattice constant decreases from 4.27 $\mathring{A}$ to 4.22 $\mathring{A}$ along zigzag direction, and increases from 4.41 $\mathring{A}$ to 4.51 $\mathring{A}$ along armchair direction close to the bulk limit (4.21 $\mathring{A}$ and 4.52 $\mathring{A}$, respectively); the band gap decreases from 1.45 eV to 1.08 eV, approaching the bulk gap 0.95 eV. Although the monolayer SnSe exhibits almost symmetric geometric and electronic structures along zigzag and armchair directions, bulk SnSe is obviously anisotropic, showing that the stacking of layers enhances the anisotropic character of SnSe. As bulk and even-layer SnSe have inversion centers, they cannot exhibit piezoelectric responses. However, we show that the odd-layer SnSe have piezoelectric coefficients much higher than those of the known piezoelectric materials, suggesting that the odd-layer SnSe is a good piezoelectric material., Comment: 18 pages, 4 figures, 1 table

By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (1.45 eV) and a high hole mobility (of order 10000 cm2V-1S-1), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa). Tinselenidene has a very small Young's modulus (20-40 GPa) and an ultralow lattice thermal conductivity (<3 Wm-1K-1 at 300 K), making it probably the most flexible and most heat-insulating material in known 2D atomic materials. In addition, tinseleniden has a large negative Poisson's ratio of -0.17, thus could act as a 2D auxetic material. With these intriguing properties, tinselenidene could have wide potential applications in thermoelectrics, nanomechanics and optoelectronics., Comment: 25 pages, 4 figures, 1 table

We systematically investigated the geometric, electronic and thermoelectric (TE) properties of bulk black phosphorus (BP) under strain. The hinge-like structure of BP brings unusual mechanical responses such as anisotropic Young's modulus and negative Poisson's ratio. A sensitive electronic structure of BP makes it transform among metal, direct and indirect semiconductors under strain. The maximal figure of merit $ZT$ of BP is found to be 0.72 at $800\,\mathrm{K}$ that could be enhanced to 0.87 by exerting an appropriate strain, revealing BP could be a potential medium-high temperature TE material. Such strain-induced enhancements of TE performance are often observed to occur at the boundary of the direct-indirect band gap transition, which can be attributed to the increase of degeneracy of energy valleys at the transition point. By comparing the structure of BP with SnSe, a family of potential TE materials with hinge-like structure are suggested. This study not only exposes various novel properties of BP under strain, but also proposes effective strategies to seek for better TE materials., Comment: 6 figures. Supplemental Information is available in Scientific Reports and also involved in this source package

The anisotropic antiferromagnetic Ising model on the fractal Sierpi\'{n}ski gasket is intensively studied, and a number of exotic properties are disclosed. The ground state phase diagram in the plane of magnetic field-interaction of the system is obtained. The thermodynamic properties of the three plateau phases are probed by exploring the temperature-dependence of magnetization, specific heat, susceptibility and spin-spin correlations. No phase transitions are observed in this model. In the absence of a magnetic field, the unusual temperature dependence of the spin correlation length is obtained with $0 \leq$J$_b/$J$_a<1$, and an interesting crossover behavior between different phases at J$_b/$J$_a=1$ is unveiled, whose dynamics can be described by the J$_b/$J$_a$-dependence of the specific heat, susceptibility and spin correlation functions. The exotic spin-spin correlation patterns that share the same special rotational symmetry as that of the Sierpi\'{n}ski gasket are obtained in both the $1/3$ plateau disordered phase and the $5/9$ plateau partially ordered ferrimagnetic phase. Moreover, a quantum scheme is formulated to study the thermodynamics of the fractal Sierpi\'{n}ski gasket with Heisenberg interactions. We find that the unusual temperature dependence of the correlation length remains intact in a small quantum fluctuation., Comment: 9 pages, 12 figures

Superstructures of cubic and hexagonal diamonds (h- and c-diamond) comprising a family of stable diamond-like $sp^3$ hybridized novel carbon allotropes are proposed, which are referred to as U$_n$-carbon where $n \geq 2$ denotes the number of structural layers in a unit cell. The conventional h- and c-diamond are included in this family as members with $n=2$ and 3, respectively. U$_n$-carbon ($n=4-6$), which are unveiled energetically and thermodynamically more stable than h-diamond and possess remarkable kinetic stabilities, are shown to be insulators with indirect gaps of $5.6 \sim 5.8$ eV, densities of $ 3.5 \sim 3.6$ g/cm$^3$, bulk modulus of $4.3 \sim 4.4 \times 10^{2}$ GPa, and Vickers hardness of $92.9 \sim 97.5$ GPa even harder than h- and c-diamond. The simulated x-ray diffraction and Raman spectra are presented for experimental characterization. These new structures of carbon would have a compelling impact in physics, chemistry, materials science and geophysics.

The geometrical, electronic, and magnetic properties of twisted zigzag-edged graphene nanoribbons (ZGNRs) and novel graphene M\"obius strips (GMS) are systematically investigated using first-principles density functional calculations. The structures of ZGNRs and GMS are optimized, and their stabilities are examined. The molecular energy levels and the spin polarized density of states are calculated. It is found that for twisted ZGNRs, the atomic bonding energy decreases quadratically with the increase of the twisted angle, and the HOMO-LUMO gap are varying in a sine-like behavior with the twisted angle. The calculated spin densities reveal that the ZGNRs and GMS have antiferromagnetic ground states, which persist during the twisting. The spin flips on the zigzag edges of GMS are observed at some positions., Comment: 22 pages,6 figures

By means of the first-principles calculations combined with the tight-binding approximation, the strain-induced semiconductor-semimetal transition in graphdiyne is discovered. It is shown that the band gap of graphdiyne increases from 0.47 eV to 1.39 eV with increasing the biaxial tensile strain, while the band gap decreases from 0.47 eV to nearly zero with increasing the uniaxial tensile strain, and Dirac cone-like electronic structures are observed. The uniaxial strain-induced changes of the electronic structures of graphdiyne come from the breaking of geometrical symmetry that lifts the degeneracy of energy bands. The properties of graphdiyne under strains are disclosed different remarkably from that of graphene., Comment: 7 pages, 7 figures

We study a versatile structurally favorable periodic $sp^2$-bonded carbon atomic planar sheet with $C_{4v}$ symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two bond lengths and is thus dubbed as octagraphene. It is a semimetal with the Fermi surface consisting of one hole and one electron pocket, whose low-energy physics can be well described by a tight-binding model of $\pi$-electrons. Its Young's modulus, breaking strength and Poisson's ratio are obtained to be 306 $N/m$, 34.4 $N/m$ and 0.13, respectively, which are close to those of graphene. The novel sawtooth and armchair carbon nanotubes as well as unconventional fullerenes can also be constructed from octagraphene. It is found that the Ti-absorbed octagraphene can be allowed for hydrogen storage with capacity around 7.76 wt%.

By means of first-principles calculations within the density functional theory, we study the structural and optical properties of codoped ZnO nanowires and compare them with those of the bulk and film. It is disclosed that the low negatively charged ground states of nitrogen related defects play a key role in the optical absorption spectrum tail that narrows the band-gap and enhances the photoelectrochemical response significantly. A strategy of uncompensated N, P and Ga codoping in ZnO nanowires is proposed to produce a red-shift of the optical absorption spectra further than the exclusive N doping and to get a proper formation energy with a high defect concentration and a suppressed recombination rate. In this way, the absorption of the visible light can be improved and the photocurrent can be raised. These observations are consistent with the existing experiments, which will be helpful to improve the photoelectrochemical responses for the wide-band-gap semiconductors especially in water splitting applications., Comment: 10 pages, 7 figures

The thermoelectric properties of cubic zincblend silicon carbide nanowires (SiCNWs) with nitrogen impurities and vacancies along [111] direction are theoretically studied by means of atomistic simulations. It is found that the thermoelectric figure of merit ZT of SiCNWs can be significantly enhanced by doping N impurities together with making Si vacancies. Aiming at obtaining a large ZT, we study possible energetically stable configurations, and disclose that, when N dopants locate at the center, a small number of Si vacancies at corners are most favored for n-type nanowires, while a large number of Si vacancies spreading into the flat edge sites are most favored for p-type nanowires. For the SiCNW with a diameter of 1.1 nm and a length of 4.6 nm, the ZT value for the n-type is shown capable of reaching 1.78 at 900K. The conditions to get higher ZT values for longer SiCNWs are also addressed., Comment: 9 pages, 10 figures

A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group Fd^1 3m as diamond, which is thus coined as T- carbon. The calculations on geometrical, vibrational and electronic properties reveal that T-carbon, with a considerable structural stability and a much lower density 1.50 g/cm3, is a semiconductor with a direct band gap about 3.0 eV, and has a Vickers hardness 61.1 GPa lower than diamond but comparable with cubic boron nitride. Such a form of carbon, once obtained, would have wide applications in photocatalysis, adsoption, hydrogen storage and aerospace materials.

The spin transfer effect in ferromagnet-quantum dot (insulator)-ferromagnet Aharonov-Bohm (AB) ring system with Rashba spin-orbit (SO) interactions is investigated by means of Keldysh nonequilibrium Green function method. It is found that both the magnitude and direction of the spin transfer torque (STT) acting on the right ferromagnet electrode can be effectively controlled by changing the magnetic flux threading the AB ring or the gate voltage on the quantum dot. The STT can be greatly augmented by matching a proper magnetic flux and an SO interaction at a cost of low electrical current. The STT, electrical current, and spin current are uncovered to oscillate with the magnetic flux. The present results are expected to be useful for information storage in nanospintronics., Comment: 17pages, 7figures

By means of first-principles density functional theory calculations, we find that hydrogen-passivated ultrathin silicon nanowires (SiNWs) along [100] direction with symmetrical multiple surface dangling bonds (SDBs) and boron doping can have a half-metallic ground state with 100% spin polarization, where the half-metallicity is shown quite robust against external electric fields. Under the circumstances with various SDBs, the H-passivated SiNWs can also be ferromagnetic or antiferromagnetic semiconductors. The present study not only offers a possible route to engineer half-metallic SiNWs without containing magnetic atoms but also sheds light on manipulating spin-dependent properties of nanowires through surface passivation., Comment: 4 pages, 5 figures

The magnetic behaviors of a spin-1/2 alternating Heisenberg antiferromagnetic chain in a staggered transverse magnetic field is studied by means of the density-matrix renormalization group method and Jordan-Wigner transformation. Quantum phase transitions of different types are observed in the S=1 Neel and XY-like gapless phases, which result from the competitions between the staggered transverse field and magnetic orders induced by anisotropy and alternating interactions. The results are compared with the mean-field and some exactly resolved results., Comment: 5 pages, 4 figures, published in Phys. Lett. A, 373,1687

A set of general constructing schemes is unveiled to predict a large family of stable boron monoelemental, hollow fullerenes with magic numbers 32+8k (k>=0). The remarkable stabilities of these new boron fullerenes are then studied by intense ab initio calculations. An electron counting rule as well as an isolated hollow rule are proposed to readily show the high stability and the electronic bonding property, which are also revealed applicable to a number of newly predicted boron sheets and nanotubes., Comment: 4 pages, 5 figures

By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically distorted, the Ih symmetry is lowered to Th, and four boron-boron chemical bonds are formed between every two nearest neighbor B80 cages. The cohesive energy of B80 fcc solid is 0.23 eV/atom with respect to the isolated B80 fullerene. The calculated electronic structure reveals that the fcc B80 solid is a metal. The predicted solid phase would constitute a form of pure boron and might have diverse implications. In addition, a simple electron counting rule is proposed, which could explain the stability of B80 fullerene and the recently predicted stable boron sheet., Comment: 5 pages, 4 figures

The possibility of quantum oscillations of the tunnel conductance and magnetoresistance induced by spin-wave excitations in a ferromagnet-ferromagnet-ferromagnet double barrier tunnel junction, when the magnetizations of the two side ferromagnets are aligned antiparallel to that of the middle ferromagnet, is investigated in a self-consistent manner by means of Keldysh nonequilibrium Green function method. It has been found that owing to the s-d exchange interactions between conduction electrons and the spin density induced by spin accumulation in the middle ferromagnet, the differential conductance and the TMR indeed oscillate with the increase of bias voltage, being consistent with the phenomenon that is observed recently in experiments. The effects of magnon modes, the energy levels of electrons as well as the molecular field in the central ferromagnet on the oscillatory transport property of the system are also discussed., Comment: 19 pages, 6 figures

A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through all 3465 isomers of C64, the ground state of C64 is found to be spherical shape with D2 symmetry, which differs from the parent cage of the recently synthesized C64H4 that is pear-shaped with C3v symmetry. We found that the addition of the halogen atoms like F;Cl;Br to the pentagon-pentagon fusion vertex of C64 cage could enhance the stability, forming the unconventional fullerenes C64X4. The Mulliken charge populations, LUMO-HOMO gap energies and density of states are calculated, showing that different halogen atoms added to C64 will cause remarkably different charge populations of the C64X4 molecule; the chemical deriving could enlarge the energy gaps and affect the electronic structures distinctly. It is unveiled that C64F4 is even more stable than C64H4, as the C-X bond energy of the former is higher than that of the latter. The computed spectra of C64H4 molecules agree well with the experimental data; the IR, Raman, NMR spectra of C64X4 (X = F;Cl;Br) are also calculated to stimulate further experimental investigations. Finally, it is uncovered by total energy calculations that C64X4 could form a stable hexagonal monolayer., Comment: 17 pages, 6 figures

Fulde-Ferrel-Larkin-Ovchinnikov (FFLO) inhomogeneous superconducting (SC) state, first- and second-order phase transitions, and quantum criticality induced by spin accumulation in a ferromagnet-$d_{x^{2}-y^{2}}$-wave superconductor-ferromagnet tunnel junction are theoretically predicted. A complex phase diagram in the temperature-bias voltage plane is determined. It is found that the phase transitions from the homogeneous BCS state to the inhomogeneous FFLO state, and from the FFLO state with the momentum $\mathbf{% q}$'s azimuthal angle $\theta_{\mathbf{q}}=0$ to that with $\theta_{% \mathbf{q}}=\pi /4$, are of the first-order; while the transitions from all SC states to the normal state at critical voltages are of the second-order. A Lifshitz point, a bicritical point and a quantum critical point are identified., Comment: 5 pages, 5 figures

Based on Keldysh's nonequilibrium Green function method, the spin-dependent transport properties in a ferromagnet-quantum dot (QD)-ferromagnet coupled system are investigated. It is shown the spin current shows quite different characteristics from its electrical counterpart, and by changing the relative orientation of both magnetizations, it can change its magnitude even sign. The current-induced spin transfer torque (CISTT) is uncovered to be greatly enhanced when the bias voltage meets with the discrete levels of the QD at resonant positions. The relationship between the CISTT, the electrical current and the spin current is also addressed., Comment: 21 pages, 8 figures

A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles calculation within the density functional theory. The stable structures are determined from the total-energy calculations, where the hcp phase is uncovered more stable than the fcc phase and the hexagonal monolayer in energy per molecule. The energy bands and density of states for hcp and fcc C$_{50}$Cl$_{10}$ are presented. The results show that C$_{50}$Cl% $_{10}$ molecules can form either a hcp or fcc indirect-gap band insulator or an insulating hexagonal monolayer., Comment: 5 pages, 6 figures

Spin-polarized transport through a marginal Fermi liquid (MFL) which is connected to two noncollinear ferromagnets via tunnel junctions is discussed in terms of the nonequilibrium Green function approach. It is found that the current-voltage characteristics deviate obviously from the ohmic behavior, and the tunnel current increases slightly with temperature, in contrast to those of the system with a Fermi liquid. The tunnel magnetoresistance (TMR) is observed to decay exponentially with increasing the bias voltage, and to decrease slowly with increasing temperature. With increasing the coupling constant of the MFL, the current is shown to increase linearly, while the TMR is found to decay slowly. The spin-valve effect is observed., Comment: 5 pages, 6 figures, Phys. Rev. B 71, 064412 (2005)

First- and second-order phase transitions, Fulde-Ferrel (FF) inhomogeneous superconducting (SC) state and quantum criticality in ferromagnet/superconductor/ferromagnet double tunnel junctions are investigated. For the antiparallel alignment of magnetizations, it is shown that a first-order phase transition from the homogeneous BCS state to the inhomogeneous FF state occurs at a certain bias voltage $V^{\ast}$; while the transitions from the BCS state and the FF state to the normal state at $% V_{c}$ are of the second-order. A phase diagram for the central superconductor is presented. In addition, a quantum critical point (QCP), $% V_{QCP}$, is identified. It is uncovered that near the QCP, the SC gap, the chemical potential shift induced by the spin accumulation, and the difference of free energies between the SC and normal states vanish as $% |V-V_{QCP}|^{z\nu}$ with the quantum critical exponents $z\nu =1/2$, 1 and 2, respectively. The tunnel conductance and magnetoresistance are also discussed., Comment: 5 pages, 4 figures, Phys. Rev. B 71, 144514 (2005)

The responses of the electrical current and the current-induced spin transfer torque (CISTT) to an ac bias in addition to a dc bias in a magnetic tunnel junction are investigated by means of the time-dependent nonquilibrium Green function technique. The time-averaged current (time-averaged CISTT) is formulated in the form of a summation of dc current (dc CISTT) multiplied by products of Bessel functions with the energy levels shifted by $m\hbar \omega _{0}$. The tunneling current can be viewed as to happen between the photonic sidebands of the two ferromagnets. The electrons can pass through the barrier easily under high frequencies but difficultly under low frequencies. The tunnel magnetoresistance almost does not vary with an ac field. It is found that the spin transfer torque, still being proportional to the electrical current under an ac bias, can be changed by varying frequency. Low frequencies could yield a rapid decrease of the spin transfer torque, while a large ac signal leads to both decrease of the electrical current and the spin torque. If only an ac bias is present, the spin transfer torque is sharply enhanced at the particular amplitude and frequency of the ac bias. A nearly linear relation between such an amplitude and frequency is observed., Comment: 13 pages,8 figures

The spin-dependent transport of the electrons tunneling through a resonant tunneling structure with ferromagnetic multi-terminal under dc and ac fields is explored by means of the nonequilibrium Green function technique. A general formulation for the time-dependent current and the time-averaged current is established. As its application the systems with two and three terminals in noncollinear configurations of the magnetizations under dc and ac biases are investigated, respectively. The asymmetric factor of the relaxation times for the electrons with different spin in the central region is uncovered to bring about various behaviours of the TMR. The present three-terminal device is different from that discussed in literature, which is coined as a spin transistor with source. The current-amplification effect is found. In addition, the time-dependent spin transport for the two-terminal device is studied. It is found that the photonic sidebands provide new channels for the electrons tunneling through the barriers, and give rise to new resonances of the TMR, which is called as the photon-asisted spin-dependent tunneling. The asymmetric factor of the relaxation times is observed to lead to additional resonant peaks besides the photon-asisted resonances., Comment: 32 pages,14 figures

We have investigated the current-induced spin transfer torque of a ferromagnet-insulator-ferromagnet tunnel junction by taking the spin-flip scatterings into account. It is found that the spin-flip scattering can induce an additional spin torque, enhancing the maximum of the spin torque and giving rise to an angular shift compared to the case when the spin-flip scatterings are neglected. The effects of the molecular fields of the left and right ferromagnets on the spin torque are also studied. It is found that $\tau ^{Rx}/I_{e}$ ($\tau ^{Rx}$ is the spin-transfer torque acting on the right ferromagnet and $I_{e}$ is the tunneling elcetrical current) does vary with the molecular fields. At two certain angles, $\tau ^{Rx}/I_{e}$ is independent of the molecular field of the right ferromagnet, resulting in two crossing points in the curve of $\tau ^{Rx}/I_{e}$ versus the relevant orientation for different molecular fields., Comment: Revtex, 11 papes, 4 figures, appendix

We report a theoretical analysis of the phonon thermal conductance, \kappa (T), for single wall carbon nanotubes (SWCN). In a range of low temperatues up to 100K, \kappa (T) of perfect SWCN is found to increase with temperature, approximately, in a parabolic fashion. This is qualitatively consistent with recent experimental measurements where the tube-tube interactions are negligibly weak. When the carbon-carbon bond length is slightly varied, \kappa (T) is found to be qualitatively unaltered which implies that the anharmonic effect does not change the qualitative behavior of \kappa (T)., Comment: Revtex, 4 figures

The effect of nonmagnetic impurities and the effective masses on the spin-dependent transport in a ferromagnet-normal metal-ferromagnet junction is investigated on the basis of a two-band model. Our results show that impurities and the effective masses of electrons in two ferromagnetic electrodes have remarkable effects on the behaviors of the conductance, namely, both affect the oscillating amplitudes, periods, as well as the positions of the resonant peaks of the conductance considerably. The impurity tends to suppress the amplitudes of the conductance, and makes the spin-valve effect less obvious, but under certain conditions the phenomenon of the so-called impurity-induced resonant tunneling is clearly observed. The impurity and the effective mass both can lead to nonmonotonous oscillation of the junction magnetoresistance (JMR) with the incident energy and the thickness of the normal metal. It is also observed that a smaller difference of the effective masses of electrons in two ferromagnetic electrodes would give rise to a larger amplitude of the JMR., Comment: Revtex, 10 figures

By means of the nonequilibrium Green function technique, the effect of spin-flip scatterings on the spin-dependent electrical transport in ferromagnet-insulator-ferromagnet (FM-I-FM) tunnel junctions is investigated. It is shown that Julliere's formula for the tunnel conductance must be modified when including the contribution from the spin-flip scatterings. It is found that the spin-flip scatterings could lead to an angular shift of the tunnel conductance, giving rise to the junction resistance not being the largest when the orientations of magnetizations in the two FM electrodes are antiparallel, which may offer an alternative explanation for such a phenomenon observed previously in experiments in some FM-I-FM junctions. The spin-flip assisted tunneling is also observed., Comment: Revtex, 4 figures

We have systematically studied both classical and quantum chaotic behaviors of two colliding harmonic oscillators. The classical case falls in Kolmogorov-Arnold-Moser class. It is shown that there exists an energy threshold, above which the system becomes nonintegrable. For some values of the initial energy near the threshold, we have found that the ratio of frequencies of the two oscillators affects the Poincar\'e sections significantly. The largest Lyapunov character exponent depends linearly on the ratio of frequencies of the two oscillators away from the energy threshold in some chaotic regions, which shows that the chaotic behaviors of the system are mainly determined by the ratio. In the quantum case, for certain parameters, the distribution of the energy level spacings also varies with the ratio of frequencies of the two oscillators. The relation between the energy spectra and the ratio of frequencies of the two oscillators, the interaction constant, and the semi-classical quantization constant, is also investigated respectively., Comment: Revtex, 15 pages, uuencoded figures attached