Modern Physics Letters B

The electronic and optical properties of zinc-blende (zb)GeC have been investigated using first principles calculations based on the density functional theory (DFT). The obtained band gap of zb–GeC is 2.30eV by means of Heyd–Scuseria–Ernzerhof (HSE) functional. We have discussed the energy-dependent optical functions including dielectric constants, refractive index, absorption, reflectivity, and energy-loss spectrum in detail. The results reveal that zb–GeC has a higher static dielectric constant compared with that of zb–SiC. The optical functions are mainly associated with the interband transitions from the occupied valence bands (VBs) Ge4p and C2p states to Ge4s, 4p and C2p states of the unoccupied conduction bands (CBs).

In this paper, we propose a novel scheme for controlling the group velocity of transmitted and reflected pulse from defect medium doped with four-level InGaN/GaN quantum dot nanostructure. Quantum dot nanostructure is designed numerically by Schrödinger and Poisson equations which solve self consistently. By size control of quantum dot and external voltage, one can design a four-level quantum dot with appropriate energy levels which can be suitable for controlling the group velocity of pulse transmission and reflection from defect slab with terahertz signal field. It is found that in the presence and absence of terahertz signal field the behaviors of transmission and reflection pulses are completely different. Moreover, it is shown that for strong terahertz signal field, by changing the thickness of the slab, simultaneous peak and dip for transmission and reflection pulse are obtained.

Longitudinal vibration of thin phononic crystal plates with a hybrid square-like array of square inserts is investigated. The plane wave expansion method is used to calculate the vibration band structure of the plate. Numerical results show that rotated square inserts can open several vibration gaps, and the band structures are twisted because of the rotation of inserts. Filling fraction and material of the insert affect the change law of the gap width versus the rotation angles of square inserts.

The electronic transport properties of molecular devices constructed by conjugated molecular wire tetrathiafulvalene (TTF) have been studied by applying nonequilibrium Green’s functions in combination with the density-functional theory. Two molecular junctions with different wire lengths have been considered. The results show that the current–voltage curves of TTF devices can be modulated by the length of the molecular wire and negative differential resistance behaviors are observed in these systems. The mechanisms have been proposed for the length effect and negative differential resistance behavior.

The quantum teleportation via thermally entangled states of three-qubit Heisenberg spin chains with Dzyaloshinsky–Moriya (DM) interactions under a homogeneous magnetic field has been investigated. It is found that average fidelity and critical temperature depend on not only temperature, magnetic field, but also coupling coefficients, and DM interactions. What is more, we also find that average fidelity has little to do with entanglement.

By a tight-binding model, the interaction between linear atomic C chains (LACCs) and short laser pulses was investigated. LACCs were proposed to be used as a medium of laser whose wavelength can be continuously tuned in a range of 321–785nm. This data should be more accurate than the previous result [Europhys. Lett. 97 (2012) 27006] because pure density functional theory calculation always underestimates the band gap. According to the tight-binding model, the lifetime of conduction band (CB) bottom is about 1.9–2.3ns. The electrons pumped into the CB will quickly fall to the band bottom in a time of ps due to electron–phonon interactions. The above results indicate that LACCs are suitable for laser medium. By $\omega +2\omega$ dichromatic laser pulses, photocurrents can be generated in LACCs, which can be applied as light-controlled signals.

The purely plaquette 3D Ising Hamiltonian with the spins living at the vertices of a cubic lattice displays several interesting features. The symmetries of the model lead to a macroscopic degeneracy of the low-temperature phase and prevent the definition of a standard magnetic order parameter. Consideration of the strongly anisotropic limit of the model suggests that a layered, “fuki-nuke” order still exists and we confirm this with multi-canonical simulations. The macroscopic degeneracy of the low-temperature phase also changes the finite-size scaling corrections at the first-order transition in the model and we see this must be taken into account when analyzing our measurements.

The atomic structure and edge state of zigzag carbon nanoscrolls (ZCNSs) are investigated using first-principles calculations based on density functional theory. The results show a non-monotonic dependence of the total energy of ZCNS on the surface curvature due to a competition between the elasticity and the van der Waals interactions in a scroll. The edge states can be tuned by using different forms of edge hydrogenation and inner radius. It is found that the edge state range of monohydrogenated ZCNSs is smaller than that of monohydrogenated zigzag-edged graphene nanoribbons (ZGNRs), which is also verified using the tight-binding approximation. With the different edge hydrogenations, ZCNSs prefer the $s{p}^2$ hybridization more than the $s{p}^3$ one. Our present study could suggest the possibility of adjusting the electronic properties of ZCNSs and may provide potential applications in the electronic devices.