Rovibrational matrix elements of polarizability of HD, HT and DT molecules

Fresh computations of rovibrational matrix elements of the polarizability α[=(α_||+2α_⊥)/3] and the polarizability anisotropy γ(=α_||−α_⊥) of the heteronuclear isotopomers, HD, HT, and DT, of the hydrogen molecule are presented. The computations combine the most accurate polarizability functions α(R) and γ(R) (R being the bond distance) on the one hand and the most accurate adiabatic potential on the other. The calculations are extended to the product operators xα and xγ where x is the centre of mass to centre of charge separation in the heteronuclear species. The latter matrix elements are needed, additionally, for elucidating the absorption intensities of some of the zero-phonon rovibrational transitions peculiar to the heteronuclear species in the crystalline phase.     

Molecular scale structure formation by folding

A conception of a structure formation suitable for nano-technology is proposed, which is programmable and suitable for mass production-like lithography. This conception utilizes the controlled folding of chains like the scan-lines of television. Its possibility and property were studied theoretically using the modeled chains consist of beads. By adopting the interaction among the beads which can distinguish the kind of the partner by its polarity and is chiral to break the chiral symmetry of the folded state, the special chains which have the unique ground states could be designed. In these ground states, the chains are folded like the scan-lines of television. The thermodynamic properties of the suggested chains were studied by the Monte Carlo simulations and the suggested chains showed the phase-transition-like behavior which is distinct compared to both the random chains and the chain that has only the non-specific attraction. The size dependence and the effects of adding the non-specific attraction and modifying the border of the folded conformation were also studied.     

Electron excitation cross section of atomic transitions in the two‐state approximation

The cross section of the 3s → 3p transition of sodium produced by electron impact has been calculated by performing a numerical integration of the coupled differential equations. The potential functions have been calculated exactly using the hydrogen‐like wave functions for the valence electron of the sodium with an effective charge adjusted to fit the experimental 3s → 3p line strength. The results compare very well with experimental data and with those obtained using more elaborate and sophisticated models.     

Adsorption thermodynamics of monomers on diluted-bonds triangular lattices

The surface of amorphous solids cannot be usually represented by a regular lattice of adsorbing sites. One of the main characteristics of such surfaces is a variable connectivity for each site. A simple model consisting of a triangular lattice where a fraction of bonds (interactions) is suppressed at random is used here to find out, by using Monte Carlo simulations, how the adsorption thermodynamics of repulsively interacting monomers is modified with respect to the same process in the regular lattice. Adsorption isotherm, differential heat of adsorption and adsorbed phase entropy calculations are carried out showing and interpreting the effects of the variable connectivity. In particular, it is found that the order-disorder phase transition observed for the regular lattice survives, though with modifications, above a critical mean connectivity.     

The glassy state of the amorphous V2O5–NiO–TeO2 samples

The glass transition temperature dependence to heating rate and therefore the activation energy (ΔH^?) of the glass transition of (60-x)V₂O₅–xNiO–40TeO₂ oxide glasses with 0≤x≤20 (in mol%) were investigated at heating rates φ (=3 6, 9, 10 and 12 K/min) using differential scanning calorimetry (DSC). The heating rate dependence of T_g was used to investigate the applicability of different theoretical models describing the glass transition. Using the application of Moynihan and Kissinger et al. models to the present data, different values of (ΔH^?) at each different heating-rate regions were obtained. The fragility parameter (m=ΔH^?/R T_g) was ∼24.98 for x=10 mol%, suggesting that this glass may be considered as a rather strong glass (fragility index m∼>20 is an indication of fragile glass). Also the compositional dependence of T_g and ΔH^? was investigated.     

一维 Frenkel-Kontorova(FK)模型原子链的相变研究

文章基于一维Frenkel-Kontorova模型,研究了边界原子的初始速度对原子链运动状态的影响,数值模拟结果表明:当v1时,原子处于"振荡区",当v₁2时,原子处于"混沌区",当v>v₂时,原子处于 "均匀区". 同时我们发现临界速度v₁和v₂随原子数目和垫底势高度的变化而变化. 关键词： Frenkel-Kontorova(FK)模型 相变     

Intensity-dependent nonlinear optical properties in a modulation-doped single quantum well

In the present work, the changes in the intersubband optical absorption coefficients and the refractive index in a modulation-doped quantum well have been investigated theoretically. Within the envelope function approach and the effective mass approximation, the electronic structure of the quantum well is calculated from the self-consistent numerical solution of the coupled Schrödinger-Poisson equations. The analytical expressions of optical properties are obtained by using the compact density-matrix approach. The numerical results GaAs/Al_xGa_1−xAs are presented for typical modulation-doped quantum well system. The linear, third-order nonlinear and total absorption and refractive index changes depending on the doping concentration are investigated as a function of the incident optical intensity and structure parameters, such as quantum well width and stoichiometric ratio. The results show that the doping concentration, the structure parameters and the incident optical intensity have a great effect on the optical characteristics of these structures.     

Theoretical study of metal-insulator transition in rhombohedral vanadium sesquioxide

The electronic structure and the metal-insulator transition (MIT) of V₂O₃ are investigated in the framework of density functional theory and GGA+U. It is found that, both the insulating and metallic phases can be realized in rhombohedral structure by varying the on-site Coulomb interaction, and the MIT in V₂O₃ can take place without any structure phase transition. Our calculated energy gap (0.63 eV) agrees with experimental result very well. The metallic phase exhibits high spin (S=1) character, but it becomes S=1/2 in insulating phase. According to our analysis, the Mott-Hubbard and the charge-transfer induce the MIT together, and it supports the mechanism postulated by Tanaka (2002) [11].     

The S-FFT calculation of Collins formula and its application in digital holography

We study analytically and numerically the properties of one-dimensional chain of cold ions placed in a periodic potential of optical lattice and global harmonic potential of a trap. In close similarity with the Frenkel-Kontorova model, a transition from sliding to pinned phase takes place with the increase of the optical lattice potential for the density of ions incommensurate with the lattice period. We show that at zero temperature the quantum fluctuations lead to a quantum phase transition and melting of pinned instanton glass phase at large values of dimensional Planck constant. After melting the ion chain can slide in an optical lattice. The obtained results are also relevant for a Wigner crystal placed in a periodic potential.