Theoretical investigation of Mössbauer hyperfine interactions in ordered FeNi and disordered Fe–Ni alloys

Electronic structure spin-polarized calculations were performed for 79-atoms embedded clusters representing the ordered intermetallic compound FeNi, the fcc Fe-rich disordered alloy Fe₈₅Ni₁₅ in an antiferromagnetic (AFM) configuration, and the ferromagnetic (FM) disordered alloy Fe₅₀Ni₅₀. The spin-polarized discrete variational method (DVM) in Density Functional theory was employed. Spin magnetic moments, as well as the ⁵⁷Fe Mössbauer hyperfine parameters isomer shift and magnetic hyperfine fields, were obtained from the calculations. For FM Fe₅₀Ni₅₀, the effect of pressure on the hyperfine field and on the isomer shift was investigated, for three different local atomic configurations surrounding the ⁵⁷Fe probe atom. In the case of the isomer shift, the calculated values were compared to reported experimental data.     

Nitroxyl free radical binding to Si(1 0 0): a combined scanning tunneling microscopy and computational modeling study

The ultra-high vacuum scanning tunneling microscope (UHV-STM) was used to investigate the addition of the 2,2,6,6-tetramethyl-1-piperidinyloxy (TEMPO) radical to the Si(1 0 0) surface. Room temperature studies performed on clean Si(1 0 0)-2 × 1 confirm the proposed binding of the unpaired valence electron associated with the singly occupied molecular orbital (SOMO) of the molecule with a Si dangling bond. A strong bias dependence in the topography of isolated molecules was observed in the range of −2.0 to +2.5 V. Semiempirical and density functional calculations of TEMPO bound to a three-dimer silicon cluster model yield occupied state density isosurfaces below the highest occupied (HOMO) and unoccupied state densities isosurfaces above the lowest unoccupied molecular orbital (LUMO) which trend in qualitative agreement with the bias dependent STM topography. Furthermore, the placement of TEMPO molecules on dangling bonds was controlled with atomic precision on the monohydride Si(1 0 0) surface via electron stimulated desorption of H, demonstrating the compatibility of nitroxyl free radical binding chemistries with nanopatterning techniques such as feedback controlled lithography.     

Mn-site doping induced CMR properties in calcium rich manganites Pr1‒xCaxMnO3(0.6 ≤ x ≤ 0.7)

Doping of Mn-site by chromium, cobalt and nickel has been investigated in the calcium rich manganites and . Whatever the nature of the doping element, a rapid disappearance of the charge ordered (CO) state is observed, decreasing as the doping rate increases. But the most important result concerns the Cr-doped compounds for which a re-entrant insulator to metal transition at 90-120 K is observed for x =0.10-0.12, in a zero magnetic field. The possibility to induce colossal magnetoresistance (CMR) properties for high (IV) contents ((IV)/) for x =0.07-0.12 is shown for the first time, the resistance ratios reaching at 30 K. This study also shows differently that the small size of the A-site cation (Pr, Ca) is not a redhibitory obstacle to the appearance of CMR properties in manganites, in contrast with previously established phase diagrams. Received: 18 June 1997 / Revised: 4 August 1997 / Accepted: 10 November 1997     

Application of the stabilization method to interacting resonances

The stabilization method is applied to the case of interacting resonances in the photo-dissociation of van der Waals clusters composed by a rare gas atom bound to a dihalogen molecule. The study of an illustrative two-dimensional model consisting in a T-shaped NeI₂ molecule shows the adequacy of the method whenever the projection of the stabilization wave functions on the assumed prepared initial state is accounted for. The agreement of the fragmentation cross-sections with some previous results using the effective resolvent method and accurate close-coupling calculations is excellent. The method reveals its utility as a complementary tool since allows, through the analysis of the stabilization wave function in terms of zero-order levels, a precise characterization of the resonant states involved. Received 5 April 2002 / Received in final form 24 May 2002 Published online 19 July 2002     

Full-Wave Analyses for a Multi-Layered Microstrip Patch Antenna

This paper describes numerical modelling of a dual band multi-layered microstrip patch antenna operating at 35GHz on an in-house semi-insulating GaAs substrate. The simulated and measured resonant frequencies at both lower and upper resonant frequencies will be compared to check the accuracy of the different numerical modelling techniques.     

Colossal magnetoresistance manganites: A new approach

Manganites of the LA_1−x Ca _x MnO₃ family show a variety of new and poorly understood electronic, magnetic and structural effects. Here we outline a new approach recently proposed by us, where we argue that due to strong Jahn-Teller (JT) coupling with phonons the twofold degeneratee _g states at the Mn sites dynamically reorganize themselves into localised, JT polaronsl with exponentially small inter-site hopping, and band-like, nonpolaronic statesb, leading to anew 2-band model for manganites which includes strong Coulomb and Hund’s couplings. We also discuss some results from a dynamical mean-field theory treatment of the model which explains quantitatively a wide variety of experimental results, including insulator-metal transitions and CMR, in terms of the influence of physical conditions on the relative energies and occupation of thel andb states. We argue that this microscopic coexistence of the two types of electronic states, and their relative occupation and spatial correlation is the key to manganite physics. Dedicated to Professor C N R Rao on his 70th birthday     

Development of a RILIS ionisation scheme for gold at ISOLDE, CERN

At the ISOLDE on-line isotope separation facility, the resonance ionisation laser ion source (RILIS) can be used to ionise reaction products as they effuse from the target. The RILIS process of laser step-wise resonance ionisation of atoms in a hot metal cavity provides a highly element selective stage in the preparation of the radioactive ion beam. As a result, the ISOLDE mass separators can provide beams of a chosen isotope with greatly reduced isobaric contamination. With the addition of a new three-step ionisation scheme for gold, the RILIS is now capable of ionising 26 of the elements. The optimal scheme was determined during an extensive study of the atomic energy levels and auto-ionising states of gold, carried out by means of in-source resonance ionisation spectroscopy. Details of the ionisation scheme and a summary of the spectroscopy study are presented.     

低密度聚乙烯光引发交联机理——Ⅱ.BNB自旋捕捉ESR研究

在光引发剂二苯甲酮(BP)存在下,紫外光辐照低密度聚乙烯(LDPE)所形成的自由基中间体已被自旋捕捉剂2,4,6-三特丁基亚硝基苯(BNB)所捕捉,其自旋加合物自由基已为电子自旋共振(ESR)所特征。现已检测和鉴定到二种自旋加合物:一种是叔碳自由基;另一种是仲碳自由基。它们分别是由BP的激发三重态从LDPE链的支化点和亚甲基团上夺氢所形成的自由基中间体同自旋捕捉剂BNB反应生成的。上述的证据表明:LDPE的光引发交联点主要发生在叔碳和仲碳原子上,且H-型交联点占主导地位。     

低场脉冲核磁共振测定二醋酸纤维素丝束中油剂

研究了采用低场脉冲核磁共振(NMR)测定二醋酸纤维素丝束油剂的新方法，给出NMR法测定二醋酸纤维素丝束油荆含量的标准曲线。同时对NMR法测量二醋酸纤维素丝束油荆不确定度进行了评估。结果表明，NMR法具有分析速度快、无污染、无损伤和准确度高的优点，适合于二醋酸纤维素丝束油荆的分析。     

Magnetic resonance in amorphous metals based on Fe in the millimeter radiowave range

The research technique of amorphous magnetics is described. The paper gives the experimental data obtained by a multifunctional low-temperature radiospectrometer Buran in the mm radiowave range and presents their analysis.