Theoretical study on the composition dependence of Ga8−nAsn (n=0-8) clusters

Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have investigated the dependence of GaAs clusters with eight atoms on composition. It is found that the ground state structures for Ga-rich and As-rich clusters are cube structures. As the ratio between gallium atoms and arsenic atoms is close to one, structural distortion become increasingly severe, or even the clusters adopt other geometrical configurations as their ground state structures. The energy gap E_g between the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO), and the vertical electron affinity show a certain degree of even/odd alternation with cluster composition. Among nine Ga_8−nAs_n (n=0-8) clusters, only a few of clusters have different energy orders between the ionic and neutral isomers with large binding energy. Some ionic structures would change into other configurations due to severe structural distortion.     

First-principles study on the transport properties of phenyl dithiol oligomers

We present first-principles studies on the transport properties of oligomers, polyphenyl dithiol, PP(n)DTs, sandwiched between two Al(1 0 0) electrodes. The variation of the current-voltage curve for PP(2)DT in different tilt angles is investigated systematically. The results indicate that PP(2)DT can be functioned as a molecular switch controlled by molecular conformation. We also study the variation of the equilibrium conductance and current-voltage properties of PP(n)DT as a function of n.     

Theoretical investigation of the O2 adsorption effect in the electron transport of single Fe-porphyrin molecule

The effect of O₂ adsorption on the electron transport behavior of Fe-porphyrin molecule is investigated by the first-principles computational approach. The current-voltage characteristics of Fe-porphyrin and O₂ adsorbed Fe-porphyrin between gold electrodes are calculated. We find that the conductance of the Fe-porphyrin decreases dramatically upon the adsorption of O₂, which suggests that this system has potential application as a molecular sensor or a switch. This switching-behavior is analyzed from the evolutions of the transmission spectra and the molecular projected self-consistent Hamiltonian states of the molecular systems.     

Hard magnetic properties of ErCo7−xCux [0.3⩽x⩽1] system

We report the observation of excellent hard magnetic properties on purely single phase ErCo_7−xCu_x compounds with x=0.3, 0.5, 0.8 and 1. Cu substitution leads to a decrease in the saturation magnetization, but enhances the uniaxial anisotropy in this system. The large anisotropy field (∼100 kOe) is attributed to the Er and the Co sublattices. Domain wall pinning effect seems to play a crucial role in determining the temperature and field dependences of magnetization in these compounds. The hard magnetic properties obtained at room temperature (RT) are comparable to the best results obtained in other RCo₇ based materials.     

Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure

We present a first ab initio investigation of the electron-phonon coupling (EPC) of molecular metallic hydrogen with a Cmca structure based on the linear-response approach. This molecular metallic hydrogen with overlapping bands has an elastic instability at lower pressures (<300 GPa), but stabilizes dynamically under further compression as indicated by the absence of phonon softening, thus supporting the choice of Cmca structure as a good candidate for metallic hydrogen. Within the conventional BCS theory, the predicted critical temperature T_c is 107 K at 347 GPa, so indicating good candidacy for a high temperature superconductor. With increasing pressure, interestingly, the EPC parameter λ, hence, T_c increases, resulting from the increased electronic density of states at the Fermi level and EPC matrix element 〈I²〉, in spite of an enhanced average phonon frequency 〈ω²〉.     

Charge accumulation in ultrathin Cs / n - GaN and Cs / n - InGaN interfaces

We report on the observation of new phenomena that arise under Cs adsorption on n-GaN(0001) and n-InGaN(0001) surfaces. First, an extremely highly quantum efficient photoemission has been found by excitation with visible light in the transparency region of GaN and InGaN. The photoemission is revealed to appear due to the formation of an electron accumulation layer in the vicinity of the surfaces. Second, a large variety of band bending and potential wells are provided by the Cs coverages. The accumulated charge density at the n-InGaN surface is much stronger than that at the n-GaN surface. Third, a new effect is revealed, namely, the appearance of an oscillation structure in the spectral dependences of the threshold photoemission. A model concept is proposed for photocurrent oscillations that takes into account the formation of an accumulation layer and the multiple-beam interference in parallel-sided GaN or InGaN samples.     

Electronic structure and magnetism in (CoPt)n(n⩽5) clusters

The geometrical and magnetic properties of bimetallic clusters (CoPt)_n(1?n?5) have been studied by using the generalized gradient correction spin density formalisms. In general, the ground state structures of (CoPt)_n clusters are the three-dimension structures. We found that both the binding energy and magnetism per (CoPt) unit are increasing consistently with the size of the Co–Pt cluster (n). However, as the n increases, the magnetism shows a trace of convergence while the binding energy shows a linearly increasing pattern. Generally, Co average magnetic moment is enhanced when alloyed with Pt atoms than that in pure Co clusters.     

The effective activation energy Ueff(T,B,J) in Hg-1223 single phase superconductors

We review the methods of calculating the effective activation energy U_eff(T,B,J) for both transport measurements and magnetic decay, together with some theoretical models. Then, we apply these methods to our Hg-1223 single-phase superconductor to obtain the activation energy. Transport results give that the magnetic field and temperature dependence of the U_eff can be well described as U₀B^−α(1−T/T_c)^m. Magnetic relaxation shows that the current density dependence of U(J) can be scaled onto a single curve, which can be considered as the activation energy at some temperature T₀. The pinning mechanism in the measured temperature range does not change, and the activation energy depends separately on the three variables: T, B, and J, are responsible for the magnetic decay data scaling onto a single curve at various temperatures. As temperatures close to zero and near T_c, thermally assisted flux motion model is no longer valid since other processes dominate.     

Ab initio theory of complex electronic ground state of superconductors: I. Nonadiabatic modification of the Born-Oppenheimer approximation

The ARPES of high-T_c cuprates and theoretical results of low-Fermi energy band structure fluctuation for different groups of superconductors indicate that electron coupling to pertinent phonon modes drive system from adiabatic into anti-adiabatic state (ω>E_F). At these circumstances, not only Migdal-Eliashberg approximation is not valid, but basic adiabatic Born-Oppenheimer approximation (BOA) does not hold. At these circumstances, electronic structure has to be studied as explicitly dependent on instantaneous nuclear coordinates Q as well as on instantaneous nuclear momenta P.In the present paper—part I, it has been shown that Q, P-dependent modification of the BOA for ground electronic state can be derived by sequence of canonical transformations of the basis functions. The effect of nuclear coordinates and momenta on electronic structure is presented in the form of corrections to zero-, one- and two-particle terms of clamped nuclear Hamiltonian. In the anti-adiabatic state, correction to electronic ground state energy (zero-particle term correction) is negative and system can be stabilized in the anti-adiabatic state at distorted geometry with respect to adiabatic equilibrium structure and gap in one-particle spectrum of quasi-continuum states at Fermi level can be opened. Stabilization effect is solely the consequence of nuclear dynamics (P) that is crucial in anti-adiabatic state. It has been shown that nuclear dynamics also increases electron correlation until system at nuclear motion remains in a bound state. Corresponding corrections to electronic wave function are also specified.On the other hand, when system remains at vibration motion of nuclei in adiabatic state, the influence of nuclear dynamics (P-dependence) is negligible. In this case, all basic effects are covered through nuclear coordinates (Q-dependence) within the adiabatic BOA and standard results of solid-state (or molecular) physics are recovered.     

Exposed-key weakness of αη

The αη protocol given by Barbosa et al. [G.A. Barbosa, E. Corndorf, P. Kumar, H.P. Yuen, Phys. Rev. Lett. 90 (2003) 227901, quant-ph/0212018] claims to be a secure way of encrypting messages using mesoscopic coherent states. We show that transmission under αη exposes information about the secret key to an eavesdropper, and we estimate the rate at which an eavesdropper can learn about the key. We also consider the consequences of using further randomization to protect the key and how our analysis applies to this case. We conclude that αη is not informationally secure.     

Critical parameters near the ferromagnetic-paramagnetic phase transition in La0.7A0.3(Mn1−xbx)O3 (A=Sr; B=Ti and Al; x=0.0 and 0.05) compounds

The critical parameters provide important information concerning the interaction mechanisms near the paramagnetic-to-ferromagnetic transition. In this paper, we present a thorough study for the critical behavior of La_0.7A_0.3(Mn_1−xB_x)O₃ (A=Sr; B=Ti and Al; x=0.0 and 0.05) polycrystalline samples near ferromagnetic-paramagnetic phase transition temperature by analyzing isothermal magnetization data. We have analyzed our dc-magnetization data near the transition temperature with the help of the modified Arrot plot, Kouvel-Fisher method. We have determined the critical temperature T_C and the critical parameters β, γ and δ. With the values of T_C, β and γ, we plot M×(1−T/T_C)^−β vs. H×(1−T/T_C)^−γ. All the data collapse on one of the two curves. This suggests that the data below and above T_C obey scaling, following a single equation of state. Critical parameters for x=0 and x_Ti=0.05 samples are between those predicted for a 3D-Heisenberg model and mean-field theory and for x_Al=0.05 samples the values obtained for the critical parameters are close to those predicted by the mean-field theory.     

Magnetic viscosity-coercivity relation for Fe1−xCox fine particles

The variation of the applied field results in a subsequent change of magnetization with time. There is a relationship between the coercivity (H_c), as the equilibrium characteristic of the system, and its magnetic stability (1/S), as a parameter characterizing the time dependence. 1/S as a function of H_c has been measured and studied for different Fe_1−xCo_x samples. We synthesized several samples with different values of x by applying various magnetic fields during the grains’ growth, and observed a linear relationship between 1/S and H_c.     

Quantum state transfer via a two-qubit Heisenberg XXZ spin model

Transfer of quantum states through a two-qubit Heisenberg XXZ spin model with a nonuniform magnetic field b is investigated by means of quantum theory. The influences of b, the spin exchange coupling J and the effective transfer time T=Jt on the fidelity have been studied for some different initial states. Results show that fidelity of the transferred state is determined not only by J, T and b but also by the initial state of this quantum system. Ideal information transfer can be realized for some kinds of initial states. We also found that the interactions of the z-component Jz and uniform magnetic field B do not have any contribution to the fidelity. These results may be useful for quantum information processing.     

Optical switch with low-phase transition temperature based on thin nanocrystalline VOx film

An optical switch is fabricated by using micromachining technology, which is based on thin nanocrystalline vanadium oxide (VO_x) film, and it consists of four layers: a silicon (Si) substrate layer, a VO_x layer, a Si₃N₄ buffer layer, and an aurum (Au) electrode layer. By applying a switching power supply to a pair of the Au electrodes, the optical switch is controlled to exhibit from an “on” state with semi-conducting phase to an “off” state with metallic phase. The optical switch performance is investigated, and testing results show that its extinction ratio is about 14 dB, its switching response time can achieve about 1.5 ms, and the power dissipation required for stimulating switching to work can be below about 15 mW at least, which is lower than the power dissipation of conventional optical switches based on microstructure thin vanadium dioxide (VO₂) films. This kind of optical switch is potential to be applied as optical switch for optical communication.     

Quantum nonintegrability and the classical limit for usp(4) systems

We investigate the transition from integrability to chaos in a system built of usp(4) elements, both in the quantum case and in its classical limit, obtained using coherent states. This algebraic Hamiltonian consists in an integrable term plus a nonlinear perturbation, and we see that the level spacing distribution for the quantum system is well approximated by the Berry-Robnik-Brody distribution, and accordingly the classical limit displays mixed dynamics.     

Structural optimization of HfTiSiO high-k gate dielectrics by utilizing in-situ PVD-based fabrication method

We investigated the optimum structure for Ti-containing Hf-based high-k gate dielectrics to achieve EOT scaling below 1 nm. TiO₂/HfSiO/SiO₂ trilayer and HfTiSiO/SiO₂ bilayer structures were fabricated by a newly developed in-situ PVD-based method. We found that thermal diffusion of Ti atoms to SiO₂ underlayers degrades the EOT-J_g characteristics. Our results clearly demonstrated the impact of the trilayered structure with TiO₂ capping for improving EOT-J_g characteristics of the gate stack. We achieved an EOT scaling of 0.78 nm as well as reduced gate leakage of 7.2 × 10⁻² A/cm² for a TiO₂/HfSiO/SiO₂ trilayered high-k dielectric while maintaining the electrical properties at the bottom interface.     

On the solutions of the infinite U Hubbard model through orthofermions

We reinforce our earlier arguments for the soundness of the orthofermion approach to the infinite U Hubbard model by studying the distribution and the partition functions for a system of noninteracting orthofermions as well as for two systems of noninteracting orthofermions coupled through inter system single particle hopping.     

Carbon doping in MgB2: role of boron and carbon px(y) bands

We have studied the changes in the electronic structure and the superconducting transition temperature T_c of Mg(B_1−xC_x)₂ alloys as a function of x with 0≤x≤0.3. Our density-functional-based approach uses the coherent-potential approximation to describe the effects of disorder, the Gaspari-Gyorffy formalism to estimate the electron-phonon matrix elements and the Allen-Dynes equation to calculate T_c in these alloys. We find that the changes in the electronic structure of Mg(B_1−xC_x)₂ alloys, especially near the Fermi energy E_F, come mainly from the outward movement of E_F with increasing x, and the effects of disorder in the B plane are small. In particular, our results show a sharp decline in both B and C p_x(y) states for 0.2≤x≤0.3. Our calculated variation in T_c of Mg(B_1−xC_x)₂ alloys is in qualitative agreement with the experiments.     

On the limit cycle for the 1/r potential in momentum space

The renormalization of the attractive 1/r² potential has recently been studied using a variety of regulators. In particular, it was shown that renormalization with a square well in position space allows multiple solutions for the depth of the square well, including, but not requiring a renormalization group limit cycle. Here, we consider the renormalization of the 1/r² potential in momentum space. We regulate the problem with a momentum cutoff and absorb the cutoff dependence using a momentum-independent counterterm potential. The strength of this counterterm is uniquely determined and runs on a limit cycle. We also calculate the bound state spectrum and scattering observables, emphasizing the manifestation of the limit cycle in these observables.