Co掺杂MgF2电子结构和光学特性的第一性原理研究

基于密度泛函理论（DFT）的第一性原理平面波超软赝势方法,计算了Co掺杂MgF₂晶体的几何结构、电子结构和光学性质.结果表明,Co掺杂导致MgF₂晶体结构畸变,可能发生一种类四方和斜方型结构相变.由于Co原子的加入,体系的禁带宽度减小,可观察到半导体—金属性转变.计算也表明,Co掺杂对静态介电常数和光吸收系数有重要调制作用,所得结果与最近实验测量很好相符,揭示了Co:MgF₂体系在光学元器件方面的潜在应用. 关键词： 密度泛函理论（DFT） 第一性原理 超软赝势 2')" href="#">Co掺杂MgF₂     

Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations

Based on the spin generalized gradient approximation (σGGA) of the density functional theory (DFT), the structural, magnetic, and electronic properties of Mn-doped ZnO structure have thoroughly been investigated. It is found that the Mn atom prefers to substitute one of the Zn atoms, producing the energetically most stable configuration for the Mn-doped ZnO structure. Employing the Hubbard potential within the calculations suggests various changes and modifications to the structural, magnetic and electronic properties of the Mn-doped ZnO. Our calculations reveal that the local magnetic moment at the Mn site using the ordinary σGGA functional is 4.84 μ_B/Mn, which is smaller than that evaluated by including the Hubbard potential of 5.04 μ_B/Mn. Overall, the electronic band structure of the system, within the σGGA+U, is half-metallic, with metallic nature for the majority state and semiconducting nature for the minority state. Simulated scanning tunneling microscopy (STM) images for both unoccupied and occupied states indicate siginficant brightness on both Zn and Mn atoms and much brighter protrusions around the O atoms, respectively.     

Equation of state and elastic properties of ACrO3 (A=Pb,Ca, Sr and Ba) perovskites under high pressure

We employ the spin-polarized generalized gradient approximation within the density functional theory to investigate the equation of state, magnetism and elastic constant of cubic ACrO₃ (A=Pb, Ca, Sr, and Ba) perovskite. The antiferromagnetic phase is the most stable state at zero pressure. Under pressure, the ferromagnetic state will transform to the non-magnetic state. Considering the effect of magnetism, the equilibrium lattice constant, the bulk modulus and the high pressure equations of state agree well with the available experiments. By using the energy-strain method, the predicted elastic properties are satisfactory.     

Aza‐Diels–Alder reaction between cyclopentadiene and protonated N‐phenylethyliminoacetates of 8‐phenylmenthol and 8‐phenylneomenthol: a density functional theory study

The cycloaddition between glyoxylate imines possessing two chiral auxiliaries, N‐(R)‐ or N‐(S)‐1‐phenylethyl and 8‐phenylmenthyl or 8‐phenylneomenthyl, and cyclopentadiene is described. Computational calculations using density functional theory with the Becke, three‐parameter, Lee–Yang–Parr functional and the 6‐31G(d) basis set were performed to better understand the highly diastereoselective mechanism and the exo‐selectivity observed experimentally for these ionic aza‐Diels–Alder reactions. Copyright © 2011 John Wiley & Sons, Ltd.     

Photoinduced decarboxylation of 9‐oxo‐6,9‐dihydro[1,2,5]selenadiazolo[3,4‐f]quinoline‐8‐carboxylic acid

Photoinduced reactions of 9‐oxo‐6,9‐dihydro[1,2,5]selenadiazolo[3,4‐f]quinoline‐8‐carboxylic acid (SeQCA) were investigated in alkaline media (aqueous NaOH solutions) by electron paramagnetic resonance (EPR) spectroscopy, following the in situ formation of paramagnetic species. According to UV–Vis and nuclear magnetic resonance investigations, protonation (pH ≈ 11) and deprotonation (pH ≈ 13) of the imino hydrogen of the 4‐pyridone moiety has to be considered, reflected also in the different EPR spectra observed upon irradiation. Photoinduced generation of radicals was found only for carboxylate substituted SeQCA; other studied selenadiazoloquinolone derivatives, together with those substituted at the C(8) position (R = H, COOCH₂CH₃, COOCH₃, COCH₃ or CN), did not generate paramagnetic species during exposure. Consequently, photodecarboxylation was suggested as the decisive step, accompanied by the decomposition of the selenadiazole ring, resulting in the formation of ortho‐hydroxylate anions. EPR parameters elucidated from experimental EPR spectra obtained at pH ≈ 11 and pH ≈ 13 indicate the formation of oxygen‐centered radicals at the decarboxylated 4‐pyridone ring. EPR spin trapping experiments with nitromethane confirmed a very effective photoinduced electron transfer from all the selenadiazoloquinolones investigated. Copyright © 2011 John Wiley & Sons, Ltd.     

A Curtin–Hammett pentamethylene chain symmetrization process in the Bergman cyclization of an 11‐membered ring enediyne

Pentamethylene chain conformational effects for the Bergman cyclization of the 11‐membered ring enediyne, (3Z)‐3‐cycloundecene‐1,5‐diyne, 2, are examined theoretically with unrestricted Becke, three‐parameter, Lee–Yang–Parr/6‐31 G(d,p) calculations. A C₁ symmetric enediyne conformation was found to be the global minimum, where its nonsymmetric pentamethylene chain prevented π‐orbital alignment of the acetylene groups for C–C σ bond product formation. The Bergman cyclization of 2 was found to be conformationally dependent. In a Curtin–Hammett type process, the C₁ symmetric 2 inverts to one of the C_S or C₂ symmetric conformers required for the Bergman cyclization, which produced a C_S or C₂ symmetric 1,4‐diradical intermediate. The activation energy for the cyclization is slightly higher to reach the C₂ symmetry diradical compared with the C_S symmetry diradical. Copyright © 2012 John Wiley & Sons, Ltd.     

硅基超晶格Si1-xSnx/Si的能带结构

由于Si基发光材料能与现有的Si微电子工艺兼容,其应用前景被广泛看好. 设计具有直接带隙的Si基材料,备受实验和理论研究者的关注. 本文根据芯态效应、电负性差效应和对称性效应设计了Si基超晶格Si_1－xSn_x/Si. 其中Si_0.875Sn_0.125/Si为直接带隙材料. 在密度泛函框架内,采用平面波赝势法计算表明,Si_0.875Sn_{0.125相似文献}   

Transport theory of multiterminal hybrid structures

We derive a microscopic transport theory of multiterminal hybrid structures in which a superconductor is connected to several spin-polarized electrodes. We discuss the non-perturbative physics of extended contacts, and show that such contacts can be well represented by averaging out the phase of the electronic wave function. The intercontact Andreev reflection and elastic cotunneling conductances are identical if the phase can be averaged out, namely in the presence of at least one extended contact. The maximal conductance of a two-channel contact is proportional to (e ²/h)(a ₀/D)²exp[-D/ξ(ω^*)], where D is the distance between the contacts, a₀ the lattice spacing, ξ(ω) is the superconducting coherence length, and ω^* is the cross-over frequency between a perturbative regime ( ω < ω^*) and a non perturbative regime ( ω^* < ω < Δ). Received 18 June 2001 and Received in final form 17 January 2002     

Melting and unzipping of DNA

Existing experimental studies of the thermal denaturation of DNA yield sharp steps in the melting curve suggesting that the melting transition is first order. This transition has been theoretically studied since the early sixties, mostly within an approach in which the microscopic configurations of a DNA molecule consist of an alternating sequence of non-interacting bound segments and denaturated loops. Studies of these models neglect the repulsive, self-avoiding, interaction between different loops and segments and have invariably yielded continuous denaturation transitions. In the present study we take into account in an approximate way the excluded-volume interaction between denaturated loops and the rest of the chain. This is done by exploiting recent results on scaling properties of polymer networks of arbitrary topology. We also ignore the heterogeneity of the polymer. We obtain a first-order melting transition in d = 2 dimensions and above, consistent with the experimental results. We also consider within our approach the unzipping transition, which takes place when the two DNA strands are pulled apart by an external force acting on one end. We find that the under equilibrium condition the unzipping transition is also first order. Although the denaturation and unzipping transitions are thermodynamically first order, they do exhibit critical fluctuations in some of their properties. For instance, the loop size distribution decays algebraically at the transition and the length of the denaturated end segment diverges as the transition is approached. We evaluate these critical properties within our approach. Received 21 August 2001 and Received in final form 26 January 2002     

One-loop renormalizability of noncommutative U(1) gaugetheory with scalar fields

This paper uses the background field method to calculate one-loop divergent corrections to the gauge field propagators in noncommutative U(1) gauge theory with scalar fields. It shows that for a massless scalar field, the gauge field propagators are renormalizable to θ²-order, but for a massive scalar field they are renormalizable only to θ-order.