单轴晶体包层啁啾光纤光栅中电光效应和弹光效应的理论研究

提出了以单轴晶体材料为包层,光轴平行于光栅主轴(z轴)的新型啁啾光纤光栅模型,应用耦合模理论和传输矩阵方法在理论上分析了该类光纤光栅中的电光效应和弹光效应,理论研究发现在包层施加沿光栅轴向的电场和应变场可以改变布拉格波长和反射谱。得到了3种不同单轴晶体为包层时布拉格波长λB和反射光谱随外加电场和应变场变化的曲线。研究结果表明当轴向外加电场从1×107V/m变化到8×107V/m时λB减小0.12nm,当外加应变场从0变化到0.04时,λB减小0.45nm。     

Initial incorporation of sulfur into the Pd(1 1 1) surface: A theoretical study

Density functional theory is used to investigate the initial inclusion of sulfur into the subsurface interstitial sites of Pd(1 1 1) surface. Pure subsurface adsorption is found to be less energetically favorable than on-surface adsorption. The incorporation of sulfur into the metal becomes more favorable than continuous adsorption on the surface after a critical on-surface sulfur coverage. We find subsurface sulfur occupation to be energetically favorable after adsorption of more than half a monolayer on the surface. Occupation of subsurface sites induces a pronounced structural distortion of the Pd(1 1 1) surface. We find significant expansion of interplanar spacing between the uppermost surface metal layers and rearrangement of the S overlayer. The interplay between the energy cost due to structural distortion of Pd(1 1 1) and the energy gain due to bond formation for different structures is discussed.     

Møller’s Energy-Momentum Complex for a Spacetime Geometry on a Noncommutative Curved D3-Brane

Møller’s energy-momentum complex is employed in order to determine the energy and momentum distributions for a spacetime described by a “generalized Schwarzschild” geometry in (3+1)-dimensions on a noncommutative curved D3-brane in an effective, open bosonic string theory. The geometry considered is obtained by an effective theory of gravity coupled with a nonlinear electromagnetic field and depends only on the generalized (effective) mass and charge which incorporate corrections of first order in the noncommutativity parameter.     

On Axially Symmetric Domain Walls and Cosmic Strings in Bimetric Theory

It is shown that the axially symmetric thick domain walls and cosmic strings do not survive in the frame work of bimetric theory of gravitation proposed by Rosen (Gen. Relativ. Gravit. 4:435, 1973). Hence vacuum models are presented and studied.     

Perturbation expansions for quantum many-body systems

A systematic method for developing high-order, zero-temperature perturbation expansions for quantum many-body systems is presented. The models discussed explicitly are spin models with a variety of interactions, in one and two dimensions. The wide applicability of the method is illustrated by expansions around Hamiltonians with ordered and disordered ground states, namely Ising and dimerized models. Computer implementation of this method is discussed in great detail. Some previously unpublished series are tabulated.     

A theoretical study of thiophenic compounds adsorption on cation-exchanged Y zeolites

A density functional theory (DFT) method has been applied to study the adsorption of thiophenic compounds such as thiophene (TP), benzothiophene (BT), dibenzothiophene (DBT) on cation-exchanged Cu(I)Y, Ni(II)Y, Ce(III)Y zeolites. All of calculations were carried out by the generalized gradient approximation (GGA) with the BLYP exchange-correlation functional and DNP basis set. The calculated results indicate that the stable adsorption configuration of TP molecule adsorbed on the Cu(I)Y is the η5 adsorption mode, whereas for BT and DBT, the η1S adsorption mode was found for the both molecules. Only the η1S adsorption mode can be obtained for the three thiophenic compounds adsorbed on the Ni(II)Y. The η5 adsorption mode can be ascribed to the adsorption of thiophene molecules on the Ce(III)Y, but the competition of different adsorption modes could possibly occur during the adsorption process of BT and DBT on the Ce(III)Y. Moreover, the selectivity of TP adsorbed on the adsorbents is in the order of Cu(I)Y > Ce(III)Y > Ni(II)Y, while for BT and DBT, the order is Cu(I)Y > Ni(II)Y > Ce(III)Y.     

Structures, stabilities and magnetic properties of FeCon−1 (n≤16) clusters

Under GGA, size dependence of the geometrical structures, stabilities and magnetic properties of FeCo_n−1 clusters (n≤16) have been investigated together with the Co_n clusters for comparison using DFT within the PAW method implemented in VASP. The replaced Fe atom is favorable to occupy the surface position except for FeCo₁₃. The peaks appeared at n=6, 9 and 11 for FeCo_n−1 clusters and at n=6, 9 and 12 for Co_n clusters on the size dependence of second difference of total energy imply that these clusters possess relatively higher stability. The magnetic moment is strongly correlated with the effective hybridization, which is closely related to the average bond length 〈d〉 and average coordination number 〈n_c〉. A small change in the total charge of Fe atom in FeCo_n−1 clusters will lead to a relative large reverse change in the total magnetic moment of Fe atom.     

Mean-field calculations on the magnetic properties of the two-gap superconductor Lu2Fe3Si5

Based on Ginzburg-Landau theory, we study the temperature dependence of upper critical field and London penetration depth for the superconducting crystal Lu₂Fe₃Si₅. All the results fit the experimental data well. We also indicate that the larger gap opens in the quasi-one-dimensional part of Fermi surfaces.     

Structures, phase transition, elastic properties of SnO2 from first-principles analysis

We investigate the structural, phase transition and elastic properties of SnO₂ in the rutile-type, pyrite-type, ZrO₂-type and cotunnite-type phases by the plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are well consistent with the available experimental and other theoretical data. Also, we find that the rutile→pyrite, pyrite→ZrO₂ and ZrO₂→cotunnite phase transition occur at 12.9, 59.1 and 111.1 GPa, which are in better agreement with the experimental results than those of Gracia et al. (2007). Moreover, we obtain the pressure dependences of elastic constants for the four structures.