arXiv subjects

Gang Su

Publications and source records attributed to Gang Su.

At least 181 records · Page 10Linked to original sources

arXiv2011

Low-energy properties of anisotropic two-dimensional spin-1/2 Heisenberg models in staggered magnetic fields

We present a systematic study of the anisotropic spin-1/2 Heisenberg model in staggered magnetic fields in two dimensions (2D). To mimic real materials, we consider a system of coupled, antiferromagnetic chains, whose interchain interaction can be either ferro- or antiferromagnetic. When the staggered field is commensurate with the magnetic interactions, an energy gap opens immediately and follows a power law as a function of the applied field, similar to the situation in 1D. When the field competes with the interactions, a quantum phase transition (QPT) occurs from a gapless, magnetically ordered phase at low fields to a gapped, disordered regime. We use a continuous-time Monte Carlo method to compute the staggered moment of the ordered phases and the spin gap of the disordered phases. We deduce the phase diagrams as functions of the anisotropy ratio and the applied field, and calculate the scaling behavior of the models in both quantities. We show that in the competitive case, the staggered field acts to maintain a regime of quasi-1D behavior around the QPT, and we discuss as a consequence the nature of the crossover from 1D to 2D physics.

cond-mat.stat-mech↗

arXiv2011

T-Carbon: A Novel Carbon Allotrope

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.

cond-mat.mtrl-sci↗

arXiv2011

Global phase diagram of three-dimensional extended Boson Hubbard model - a continuous time Quantum Monte Carlo study

We present the global phase diagram of the extended boson Hubbard model on a simple cubic lattice by quantum Monte Carlo simulation with worm update algorithm. Four kinds of phases are supported by this model, including superfluid, supersolid, Mott, and charge density wave (CDW) states, which are identified in the phase diagram of chemical potential $μ$ versus nearest neighbor interaction V . By changing the chemical potential, a continuous transition is found from the Mott phase to a superfluid phase without breaking the translational symmetry. For an insulating CDW state, adding particles to it gives rise to a continuous transition to a supersolid phase, while removing particles usually leads to a first-order one to either supersolid or superfluid phase. By tuning the nearest neighbor interaction, one can realize the transition between two insulating phases, Mott and CDW with the same particle density, which turns out to be of the first-order. We also demonstrate that a supersolid phase with average particle density less than 1/2 can exist in a small region of $μ$ - V phase diagram.

cond-mat.quant-gas↗

arXiv2011

Linearized Tensor Renormalization Group Algorithm for Thermodynamics of Quantum Lattice Models

A linearized tensor renormalization group (LTRG) algorithm is proposed to calculate the thermodynamic properties of one-dimensional quantum lattice models, that is incorporated with the infinite time-evolving block decimation technique, and allows for treating directly the two-dimensional transfer-matrix tensor network. To illustrate its feasibility, the thermodynamic quantities of the quantum XY spin chain are calculated accurately by the LTRG, and the precision is shown to be comparable with (even better than) the transfer matrix renormalization group (TMRG) method. Unlike the TMRG scheme that can only deal with the infinite chains, the present LTRG algorithm could treat both finite and infinite systems, and may be readily extended to boson and fermion quantum lattice models.

cond-mat.str-el↗

arXiv2010

Phase transitions and thermodynamics of the two-dimensional Ising model on a distorted Kagomé lattice

The two-dimensional Ising model on a distorted Kagomé lattice is studied by means of exact solutions and the tensor renormalisation group (TRG) method. The zero-field phase diagrams are obtained, where three phases such as ferromagnetic, ferrimagnetic and paramagnetic phases, along with the second-order phase transitions, have been identified. The TRG results are quite accurate and reliable in comparison to the exact solutions. In a magnetic field, the magnetization ($m$), susceptibility and specific heat are studied by the TRG algorithm, where the $m=1/3$ plateaux are observed in the magnetization curves for some couplings. The experimental data of susceptibility for the complex Co(N$_3$)$_2$(bpg)$\cdot$ DMF$_{4/3}$ are fitted with the TRG results, giving the couplings of the complex $J=22K$ and $J'=33K$.

cond-mat.stat-mech↗

arXiv2010

Quantum Phase Transition, O(3) Universality Class and Phase Diagram of Spin-1/2 Heisenberg Antiferromagnet on Distorted Honeycomb Lattice: A Tensor Renormalization Group Study

The spin-1/2 Heisenberg antiferromagnet on the distorted honeycomb (DHC) lattice is studied by means of the tensor renormalization group method. It is unveiled that the system has a quantum phase transition of second-order between the gapped quantum dimer phase and a collinear Neel phase at the critical point of coupling ratio α_{c} = 0.54, where the quantum critical exponents ν= 0.69(2) and γ= 1.363(8) are obtained. The quantum criticality is found to fall into the O(3) universality class. A ground-state phase diagram in the field-coupling ratio plane is proposed, where the phases such as the dimer, semi-classical Neel, and polarized phases are identified. A link between the present spin system to the boson Hubbard model on the DHC lattice is also discussed.

cond-mat.str-el↗

arXiv2010

Magnetism and thermodynamics of spin-(1/2,1) decorated Heisenberg chain with spin-1 pendants

The magnetic and thermodynamic properties of a new ferrimagnetic decorated spin-(1/2,1) Heisenberg chain with spin-1 pendant spins are investigated for three cases: (A) J1,J2>0; (B) J1>0, J2<0; and (C) J1<0, J2>0, where J1 and J2 are the exchange couplings between spins in the chain and along the rung, respectively. The low-lying and magnetic properties are explored jointly by the real-space renormalization group, spin wave, and density-matrix renormalization group methods, while the transfer-matrix renormalization group method is invoked to study the thermodynamics. It is found that the magnon spectra consist of a gapless and two gapped branches. Two branches in case (C) have intersections. The coupling dependence of low-energy gaps are analyzed. In a magnetic field, an m=3/2 (m is the magnetization per unit cell) plateau is observed for case (A), while two plateaux at m=1/2 and 3/2 are observed for cases (B) and (C). Between the two plateaux in cases (B) and (C), the sublattice magnetizations for the spins coupled by ferromagnetic interactions have novel decreasing regions with increasing the magnetic field. At finite temperature, the zero-field susceptibility temperature product chi*T and specific heat exhibit distinct exotic features with varying the couplings and temperature for different cases. chi*T is found to converge as T approaches zero, which is different from the divergent behavior in the spin-(1/2,1) mixed-spin chain without pendants. The observed thermodynamic behaviors are also discussed with the help of their low-lying excitations.

cond-mat.str-el↗

arXiv2010

Spin transfer in a ferromagnet-quantum dot and tunnel barrier coupled Aharonov-Bohm ring system with Rashba spin-orbit interactions

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.

cond-mat.mes-hall↗

arXiv2010

Magnetization plateau and incommensurate spin modulation in Ca3Co2O6

The magnetic properties of a trigonal prism unit of the spin-2 frustrated compound Ca3Co2O6 are studied by means of the density-matrix renormalization group method. A magnetization plateau at $ms/3$ ($ms$ is the saturation magnetization) with ferrimagnetic structure is observed. By fitting the experimental data of magnetic curve, an estimation of the couplings gives J1=-26.84K, J_{2}=0.39K, and J_{3}=0.52K. The local magnetic moments are unveiled to exhibit an incommensurate sinusoidally modulation along the three chains of the trigonal prism, which gives a strong theoretical support to the experimentally observed incommensurate partially disordered antiferromagnetic state for Ca3Co2O6. The present result suggests that the modulation indeed originates from the competition of antiferromagnetic and ferromagnetic couplings.

cond-mat.str-el↗

arXiv2009

Family of boron fullerenes: general constructing schemes, electron counting rule and ab initio calculations

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.

cond-mat.mtrl-sci↗

arXiv2009

Half-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping

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.

cond-mat.mtrl-sci↗

arXiv2009

Thermal entanglement of one-dimensional Heisenberg quantum spin chains in magnetic fields

The thermal pairwise entanglement (TE) of the S=1/2 XY chain in a transverse magnetic field is exactly resolved by means of the Jordan-Wigner transformation. It is found that the TE vanishes at a common temperature Tc~0.4843J, which is irrelevant to the field. A thermal quantity is proposed to witness the entangled state. Furthermore, the TE of the S=1/2 antiferromagnetic-ferromagnetic (AF-F) Heisenberg chain is studied by the transfer-matrix renormalization group method.The TEs of the spins coupled by AF and F interactions are found to behave distinctively. The vanishing temperature of the field-induced TE of the spins coupled by F interactions is observed to change with the magnetic field. The results are further confirmed and analyzed by the mean-field theory.

quant-ph↗

arXiv2009

Thermodynamics of spin-1/2 tetrameric Heisenberg antiferromagnetic chain

The thermodynamic properties of a spin S=1/2 tetrameric Heisenberg antiferromagnetic chain with alternating interactions AF1-AF2-AF1-F (AF and F denote the antiferromagnetic and ferromagnetic couplings, respectively) are studied by means of the transfer-matrix renormalization group method and Jordan-Wigner transformation. It is found that in the absence of magnetic field, the thermodynamic behaviors are closely related to the gapped low-lying excitations, and a novel structure with three peaks in the temperature dependence of specific heat is unveiled. In a magnetic field, a phase diagram in the temperature-field plane for the couplings satisfying JAF1=JAF2=JF is obtained, in which various phases are identified. The temperature dependence of thermodynamic quantities including the magnetization, susceptibility and specific heat are studied to characterize the corresponding phases. It is disclosed that the magnetization has a crossover behavior at low temperature in the Luttinger liquid phase, which is shown falling into the same class as that in the S=1 Haldane chain. In the plateau regime, the thermodynamic behaviors alter at a certain field, which results from the crossing of two excitation spectra. By means of the fermion mapping, it is uncovered that the system has four spectra from fermion and hole excitations that are responsible for the observed thermodynamic behaviors.

cond-mat.str-el↗

arXiv2009

Quantum phase transitions in a spin-1/2 alternating Heisenberg antiferromagnetic chain under a staggered transverse magnetic field

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.

cond-mat.str-el↗

arXiv2008

Face-Centered-Cubic B$_{80}$ Metal: Density functional theory calculations

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.

cond-mat.mtrl-sci↗

arXiv2008

Magnetization plateaux, Haldane-like gap, string order and hidden symmetry in a spin-1/2 tetrameric Heisenberg antiferromagnetic chain

The ground-state properties of a spin $S=1/2$ tetrameric Heisenberg antiferromagnetic chain with alternating couplings AF$_{1}$-AF$_{2}$-AF$_{1}$% -F (AF and F denote antiferromagnetic and ferromagnetic couplings, respectively) are studied by means of the density matrix renormalization group method. Two plateaux of magnetization $m$ are found at $m=0$ and 1/4% . It is shown that in such a spin-1/2 AF system, there is a gap from the singlet ground state to the triplet excited states in the absence of a magnetic field. The spin-spin correlation function decays exponentially, and the gapped states have a nonvanishing string order, which measures a hidden symmetry in the system. By a dual transformation, the string order is transformed into a ferromagnetic order and the hidden symmetry is unveiled to be a $Z_{2}\times Z_{2}$ discrete symmetry, which is fully broken in the gapped states. This half-integer spin Heisenberg AF chain is in a Haldane-like phase, suggesting that the present findings extend the substance of Haldane's scenario. A valence-bond-solid state picture is also proposed for the gapped states.

cond-mat.str-el↗

arXiv2008

Spin structure factors and valence-bond-solid states of the trimerized Heisenberg chains in a magnetic field

By means of the density matrix renormalization group (DMRG) method, the static spin structure factors and the magnetization plateaus of the trimerized Heisenberg ferromagnet-ferromagnet-antiferromagnet and antiferromagnet-antiferromagnet-ferromagnet spin chains in the presence of a magnetic field are elaborately studied. It is found that in the plateau states, the static structure factor with three peaks does not vary with the external magnetic field as well as the exchange couplings; the spin correlation function behaves as a perfect sequence and has a simple relation with the magnetization per site. An approximate wave function for the plateau states is proposed, and a picture based on the valence-bond-solid states is presented in order to understand the origin and the total number of the magnetization plateaus, which are shown to be in agreement with the DMRG results.

cond-mat.str-el↗

arXiv2008

Structures, Electronic Properties, Spectroscopies and Hexagonal Monolayer Phase of a Family of Unconventional Fullerenes C64X4 (X = H; F;Cl;Br)

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.

cond-mat.mtrl-sci↗