Theoretical investigations on the defect structures and g factors for V4+ in 30PbO-5Bi2 O3 -(65-x)SiO2 glasses at different concentrations.

For 3d1 (V4+ ) impurity in 30PbO-5Bi2 O3 -(65-x)SiO2 glass systems with different concentrations x of V2O5, the defect structures and gyromagnetic factors are theoretically investigated by using the perturbation formulas of g factors for a tetragonally compressed octahedral 3d1 group. The concentration dependences of d-d transition band and g factors are suitably explained from the Fourier type concentration functions of the cubic crystal field parameter Dq, covalency factor N and relative tetragonal compression ratio ρ. The above concentration dependences of these quantities are suitably illustrated by the modifications of the local crystal field strength and electron cloud distribution with increasing x. The concentration variations of the electrical conductivity and dielectric relaxation are further analyzed from the stability of the systems in view of two competitive factors (increasing network polymerization and bulk stability at low concentrations and decreasing former SiO2 and stability at high concentrations).

Studies on the local structure and spin Hamiltonian parameters for V4+ in Na2 O-PbO-Bi2 O3 -SiO2 glass ceramics.

The local structure, d-d transition band, and spin Hamiltonian parameters (SHPs) are theoretically studied for the V4+ probe in Na2 O-PbO-Bi2 O3 -SiO2 (NPBS) glass ceramics containing V2 O5 dopant with various concentration x (0 ≤ x ≤ 5 mol%) by using the perturbation formulas of the SHPs for tetragonally compressed octahedral 3d1 clusters. The first decreasing (or increasing) and then increasing (or decreasing) d-d transition band (= 10 Dq ) and hyperfine structure constants A// and A⊥ (or g factors g// and g⊥ ) with x can be suitably simulated with the similarly varying Fourier type concentration functions of cubic field parameter Dq , covalence factor N, core polarization constant κ, and reduction factor H (or relative tetragonal compression ratio ρ), with the minima (or maxima) at the middle concentration x = 3 mol%, respectively. The above concentration variations of SHPs and the related quantities may originate from the modifications of local crystal field strength, tetragonal compression, and electron cloud distribution near the impurity V4+ with x, corresponding to the highest [V4+ ]/[V5+ ] ratio at 3 mol%. Present studies would be helpful to explore novel sodium lead bismuth silicate glass ceramics by modifying the concentration of V2 O5 dopant.

The freezing Rènyi quantum discord.

As a universal quantum character of quantum correlation, the freezing phenomenon is researched by geometry and quantum discord methods, respectively. In this paper, the properties of Rènyi discord is studied for two independent Dimer System coupled to two correlated Fermi-spin environments under the non-Markovian condition. We further demonstrate that the freezing behaviors still exist for Rènyi discord and study the effects of different parameters on this behaviors.

Band offsets of non-polar A-plane GaN/AlN and AlN/GaN heterostructures measured by X-ray photoemission spectroscopy.

The band offsets of non-polar A-plane GaN/AlN and AlN/GaN heterojunctions are measured by X-ray photoemission spectroscopy. A large forward-backward asymmetry is observed in the non-polar GaN/AlN and AlN/GaN heterojunctions. The valence-band offsets in the non-polar A-plane GaN/AlN and AlN/GaN heterojunctions are determined to be 1.33 ± 0.16 and 0.73 ± 0.16 eV, respectively. The large valence-band offset difference of 0.6 eV between the non-polar GaN/AlN and AlN/GaN heterojunctions is considered to be due to piezoelectric strain effect in the non-polar heterojunction overlayers.

Anatomic assessment of femoral tunnel by transtibial drilling technique in double-bundle anterior cruciate ligament reconstruction: an in vivo study.

OBJECTIVE: To evaluate the anatomy of femoral tunnels created by simulated transtibial technique in double-bundle anterior cruciate ligament (ACL) reconstruction. METHODS: Two tibial tunnels, anteromedial (AM) and posterolateral (PL), were drilled 45?and 55?to tibial plateau respectively. On the femoral side, the AM and PL tunnels were drilled through anteriomedial portal. After the four tunnels were established, the shaft of a reamer was introduced into the joint through tibial tunnel and reached against the lateral wall of intercondylar notch. The position that the reamer shaft can reach was marked and recorded. RESULTS: Neither femoral AM nor PL tunnel opening can be fully or partially reached by the reamer shaft through the tibial AM tunnel in all cases. The evaluation through the tibial PL tunnel showed that only in 8 of 50 cases (16%) the femoral AM tunnel opening and in 4 cases (8%) the PL opening can be fully reached. On the other hand, in 12 cases (24%) the femoral AM tunnel opening and in 10 cases (20%) the PL opening can be partially reached by the shafts through the tibial PL tunnel. CONCLUSION: The result strongly suggests that transtibial technique is not well competent for femoral tunnel drilling in anatomic double-bundle ACL reconstruction as we have hypothesized.

Binding Energy and Spin-Orbit Splitting of a Hydrogenic Donor Impurity in AlGaN/GaN Triangle-Shaped Potential Quantum Well.

In the framework of effective-mass envelope function theory, including the effect of Rashba spin-orbit coupling, the binding energy E(b) and spin-orbit split energy Г of the ground state of a hydrogenic donor impurity in AlGaN/GaN triangle-shaped potential heterointerface are calculated. We find that with the electric field of the heterojunction increasing, (1) the effective width of quantum well W̅ decreases and (2) the binding energy increases monotonously, and in the mean time, (3) the spin-orbit split energy Г decreases drastically. (4) The maximum of Г is 1.22 meV when the electric field of heterointerface is 1 MV/cm.

Erratum to: Binding Energy and Spin-Orbit Splitting of a Hydrogenic Donor Impurity in AlGaN/GaN Triangle-Shaped Potential Quantum Well.

[This corrects the article DOI: 10.1007/s11671-009-9398-3.].

Characterization of the high-pressure structural transition and thermodynamic properties in sodium chloride: a computational investigation on the basis of the density functional theory.

Using first-principles calculations, the elastic constants, the thermodynamic properties, and the structural phase transition between the B1 (rocksalt) and the B2 (cesium chloride) phases of NaCl are investigated by means of the pseudopotential plane-waves method. The calculations are performed within the generalized gradient approximation to density functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure Pt between the B1 phase and the B2 phase of NaCl is determined. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations. From the theoretical calculations, the shear modulus, Young's modulus, rigidity modulus, and Poisson's ratio of NaCl are derived. According to the quasi-harmonic Debye model, we estimated the Debye temperature of NaCl from the average sound velocity. Moreover, the pressure derivatives of elastic constants, partial differentialC11/partial differentialP, partial differentialC12/partial differentialP, partial differentialC44/partial differentialP, partial differentialS11/partial differential P, partial differentialS12/partial differentialP, and partial differentialS44/partial differentialP, for NaCl crystal are investigated for the first time. This is a quantitative theoretical prediction of the elastic and thermodynamic properties of NaCl, and it still awaits experimental confirmation.