First-principles study of arsenic impurity clusters in molecular beam epitaxy (MBE) grown HgCdTe

The understanding of the microstructures of the arsenic tetramer , dimer , and singlet of HgCdTe is important to explain the high electrical compensation of molecular beam epitaxy (MBE) samples and the conversion to p-type behavior. The stable configurations were obtained from the first-principles calculations for the arsenic cluster defects [ (n=1, 2, and 4)] in as-grown HgCdTe. According to the defect formation energies calculated under Te-rich conditions, the most probable configurations of , , and have been established. For the optimized and the energy is favorable to combine in a nearest neighboring mercury vacancy , and the corresponding configurations can be used to explain the self-compensated n-type characteristics in as-grown materials. is likely to be more abundant than in as-grown materials, but arsenic atoms are more strongly bounded in than in , thus more substantial activation energy is needed for than that for . The atomic relaxations as well as the structural stability of the arsenic defects have also been investigated.     

Anomalous thermostat and intraband discrete breathers

We investigate the dynamics of a macroscopic system which consists of an anharmonic subsystem embedded in an arbitrary harmonic lattice, including quenched disorder. The coupling between both parts is bilinear. Elimination of the harmonic degrees of freedom leads to a nonlinear Langevin equation with memory kernels and noise term for the anharmonic coordinates . For zero temperature, i.e. for , we prove that the support of the Fourier transform of and of the time averaged velocity-velocity correlation functions of the anharmonic system cannot overlap. As a consequence, the asymptotic solutions can be constant, periodic, quasiperiodic or almost periodic, and possibly weakly chaotic. For a sinusoidal trajectory with frequency we find that the energy E_T transferred to the harmonic system up to time T is proportional to T^α. If equals one of the phonon frequencies ω_ν, it is α=2. We prove that there is a zero measure set L such that for in its full measure complement R?L, it is α=0, i.e. there is no energy dissipation. Under certain conditions L contains a subset L^′ such that for the dissipation rate is nonzero and may be subdissipative (0≤α<1) or superdissipative (1<α≤2), compared to ordinary dissipation (α=1). Consequently, the harmonic bath does act as an anomalous thermostat, in variance with the common belief that elimination of a macroscopically large number of degrees of freedom always generates dissipation, forcing convergence to equilibrium. Intraband discrete breathers are such solutions which do not relax. We prove for arbitrary anharmonicity and small but finite coupling that intraband discrete breathers with frequency exist for all in a Cantor set C(k) of finite Lebesgue measure. This is achieved by estimating the contribution of small denominators appearing for , related to . For the small denominators do not lead to divergencies such that is a smooth and bounded function in t.     

Reverse Monte Carlo simulations and Raman scattering of an amorphous GeSe4 alloy produced by mechanical alloying

The short and intermediate range order of an amorphous GeSe₄ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its X-ray total structure factor and Raman scattering. The simulations were used to compute the , and partial distribution functions and the , and partial structure factors. We calculated the coordination numbers and interatomic distances for the first and second neighbors. The data obtained indicate that the structure of the alloy has important differences when compared to alloys prepared by other techniques. There are a high number of Se-Se pairs in the first shell, and some of the tetrahedral units formed seemed to be connected by Se-Se bridges.     

Near-infrared diode laser spectroscopy of the HCSi radical

The , , and band spectra of HCSi radical were investigated by means of near-infrared diode laser spectroscopy to determine precise molecular constants for the and states. The detailed analysis of the rotationally resolved band spectra, studied for the first time in the present investigation, leads to the precise determination of molecular constants for the state associated with the Renner-Teller interaction. We obtained −0.15126663(53) and 495.00698(30) cm⁻¹ as the Renner-Teller parameter ε and the bending vibrational frequency ω₂, respectively. Based on the molecular constants for the and states, the rotational levels of the state were analyzed to obtain molecular constants and information on upper state perturbations. Using the available spectroscopic data, valence force fields for both the and states were estimated to aid in understanding the vibrational energy levels of the HCSi radical.     

First CRDS-measurements of water vapour continuum in the 940 nm absorption band

Measurements of near-infrared water vapour continuum using continuous wave cavity ring down spectroscopy (cw-CRDS) have been performed at around 10611.6 and . The continuum absorption coefficients for N₂-broadening have been determined to be and at , and and at , respectively.These results represent the first near-IR continuum laboratory data determined within the complex spectral environment in the 940 nm water vapour band and are in reasonable agreement with simulations using the semiempirical CKD formulation.     

Computation of energy exchanges by combining information theory and a key thermodynamic relation: Physical applications

By considering a simple thermodynamic system, in thermal equilibrium at a temperature T and in the presence of an external parameter A, we focus our attention on the particular thermodynamic (macroscopic) relation . Using standard axioms from information theory and the fact that the microscopic energy levels depend upon the external parameter A, we show that all usual results of statistical mechanics for reversible processes follow straightforwardly, without invoking the Maximum Entropy principle. For the simple system considered herein, two distinct forms of heat contributions appear naturally in the Clausius definition of entropy, . We give a special attention to the amount of heat , associated with an infinitesimal variation at fixed temperature, for which a “generalized heat capacity”, , may be defined. The usefulness of these results is illustrated by considering some simple thermodynamic cycles.     

On short and semi-short representations for four-dimensional superconformal symmetry

Possible short and semi-short representations for and superconformal symmetry in four dimensions are discussed. For the well known short supermultiplets whose lowest dimension conformal primary operators correspond to -BPS or -BPS states and are scalar fields belonging to the SU(4) R-symmetry representations [0,p,0] and [q,p,q] and having scale dimension Δ=p and Δ=2q+p, respectively, are recovered. The representation content of semi-short multiplets, which arise at the unitarity threshold for long multiplets, is discussed. It is shown how, at the unitarity threshold, a long multiplet can be decomposed into four semi-short multiplets. If the conformal primary state is spinless one of these becomes a short multiplet. For a -BPS multiplet need not have a protected dimension unless the primary state belongs to a [1,p,1] representation.     

Synthesis of new La nitrides at high pressure and temperature

We have succeeded in synthesizing two new lanthanum nitrides in a supercritical nitrogen fluid at high pressure (about 30 GPa) and high temperature (about 2000 K), using a diamond anvil cell and a YAG laser heating system. These nitrides were found to be stable down to 5 GPa and ∼300 K in a nitrogen atmosphere. One of the new lanthanum nitrides is a cubic P lattice-type phase, which is a main phase synthesized nitride. The calculated lattice parameter is at 5 GPa, 300 K. The other nitride is of a trigonal P lattice-type. The calculated lattice parameters are and at 5 GPa, 300 K. The most likely phase of the former new La nitride is , the structure of which may be similar to the   Mn₂O₃-type (Ia80). The phase of the latter nitride is , the structure of which is the same as the   La₂O₃-type (hP5).     

Thermal step bunching on the restricted solid-on-solid model with point contact inter-step attractions

We present the restricted solid-on-solid (RSOS) model with the inter-ledge interaction of the point contact type (p-RSOS model). We have made detailed calculation of the Andreev free energy , which is similar to the equilibrium crystal shape (ECS) z=z(x,y), and the surface gradient as the function of the Andreev field . From the calculated and , we have obtained the vicinal surface free energy . The inter-ledge attraction between adjacent steps affects the surface free energies in the equilibrium, and causes the first-order transition on the profile of ECS at low temperature. The inter-ledge attraction also destabilizes the regular train of steps. We also have obtained the thermal step bunching.     

Theoretical calculation of the isoelectronic line ratio of Li-like Ti and Cr under different mixture ratios

With the consideration of coronal conditions, a simplified model and the steady-state rate-equation are used to calculate the isoelectronic line ratio for transition in Li-like Ti and Cr from the electron temperature 400 to . The relation between the isoelectronic line ratio and the electron temperature are provided under different mixture ratios of Ti and Cr. Then, the mixture ratio from 2:1 to 3:1 between Ti and Cr are obtained that are suitable for the electron temperature diagnostic by using isoelectronic line ratio of Li-like Ti and Cr. The relative abundance of two close ionization stages, which is from bare nucleus to Be-like ionization stage, are given and show that the He-, Li- and Be-like are the principal ionization stages from 400 to for Ti and from 500 to for Cr. The Li-like charge state will reach the maximum distribution approximately from 400 to for Ti and from 547 to for Cr. The paper also shows that the dielectronic recombination and spontaneous radiative recombination rates only have small effects on the isoelectronic line ratio in the electron temperature 400-.     

MRCI studies on the electronic structure of AlN and AlN, and the electron affinity of AlN

Using multireference configuration-interaction methods and double to triple-zeta basis sets with semidiffuse and polarization functions, potential energies and spectroscopic constants for low-lying doublet, and quartet states of AlN⁻ were calculated. has R_e=3.280 bohr and . lies 0.17 eV above the ground state. Using an estimated electron affinity of 2.1 eV for AlN, four states of AlN⁻ are found to be stable, namely , , , and . Comparisons with the isovalent anions BN⁻ (three stable states) and AlP⁻ (seven stable states) are made. Photo-detachment of an electron from the state of AlN⁻ can lead to an accurate determination of the energy difference between the two close-lying lowest states of AlN, and , predicted here to be 0.09 eV apart.     

Model calculations of the energy band structures of double stranded DNA in the presence of water and Na ions

Using the ab initio Hartree-Fock crystal orbital method in its linear combination of atomic orbitals form we have calculated the band structures of poly(-) and poly(-). Here, besides the nucleotide bases, the sugar and phosphate parts of the nucleotide were also taken into account together with their first water shell and Na⁺ ions. We use the notation with a tilde above the abbreviation of a base for the whole nucleotide; for instance poly() means a guanine base with the deoxyribose and PO₄⁻ groups to which it is bound. The obtained band structures were compared with previous single chain calculations as well as with the earlier poly(-) and poly(-) calculation without water but in the presence of counterions. One finds that all the bands of poly(-) and poly(-) are shifted considerably upwards as compared to the previous single chain results (poly(), poly(), poly() and poly()). This effect is explained by the ∼0.2e charge transfer from the sugars of both chains to the nucleotide bases. The fundamental gaps between the nucleotide base-type highest filled and lowest unfilled bands are decreased in both cases by 1-3 eV, because the valence bands are purine-type and the conduction bands pyrimidine-type, respectively, while in the case of single homopolynucleotides they belong to the same base. We also pointed out that the LUMO is mainly Na⁺-like in both investigated cases and several unoccupied bands (belonging to the Na⁺ ions, the phosphate group and the water molecules) can be found between this and the first unoccupied pyrimidine-like empty band.