Jiandang Liu

Accurate theoretical prediction on positron lifetime of bulk materials

Abstract Based on the first-principles calculations, we perform an initiatory statistical assessment on the reliability level of theoretical positron lifetime of bulk material. We found the original generalized gradient approximation (GGA) form of the enhancement factor and correlation potentials overestimates the effect of the gradient factor. Furthermore, an excellent agreement between model and data with the difference being the noise level of the data is found in this work. In addition, we suggest a new GGA form of the correlation scheme which gives the best performance. This work demonstrates that a brand-new reliability level is achieved for the theoretical prediction on positron lifetime of bulk material and the accuracy of the best theoretical scheme can be independent on the type of materials.

Carbon p-electron induced magnetic ordering in Zn-implanted 6H-SiC: experimental observation and theoretical calculation

We observed clear ferromagnetic ordering in 6H–SiC crystal bombarded with zinc ions, and presented a detailed investigation of magnetic properties in this sample. The magnetization of Zn-implanted 6H–SiC fell and rose with annealing temperature from 500 °C to 1100 °C. Meanwhile, amount of oxygen penetrated lattices and combined with Si-bonds after 1100 °C annealing. Using ab initio calculations based on density functional theory, we confirm that Zn ions play a role in the origin of ferromagnetism, while the localized moment is mainly comes from C2p electrons surrounding the foreign particle (which is Zn in this work). Silicon vacancies can provide localized moment about 2.0 μB/VSi and form stable ferromagnetic interaction at room temperature. Oxygen may facilitate this coupling and no need of VC-mediation any more. The calculations are consistent with experimental results. We concluded that the dangling C2p bonds are fundamental cause of magnetic ordering in whatever microstructures in 6H–SiC crystal. The type of foreign impurities is not crucial factor for the magnetic origin in such carbon-based materials.

Rise and fall of ferromagnetism in O-irradiated Al2O3 single crystals

In dilute magnetic semiconductors studies, sapphire was usually used as non-magnetic substrate for films. We observed weak ferromagnetic component in Al2O3 single crystal substrate, and excluded the possibility of ferromagnetic contaminations carefully by inductively coupled plasma mass spectrometry and X-ray photoelectron spectroscopy. The ferromagnetism rise and fall during the process of annealing-oxygen irradiation-annealing of the sapphire. The ferromagnetic changes are consistent with Al-vacancy related defects detected by positron annihilation spectroscopy. With first-principle calculations, we confirm that Al-vacancy can introduce magnetic moment for 3 mu B in Al2O3 crystal and form stable V-Al-V-Al ferromagnetic coupling at room temperature

Porous Liquid: A Stable ZIF-8 Colloid in Ionic Liquid with Permanent Porosity

We reported an example of metal-organic framework (MOF)-based porous liquid by dispersing ZIF-8 ({Zn(mim)2}, mim = 2-methylimidazole) nanocrystallites in ionic liquid (IL) of [Bpy][NTf2] ( N-butyl pyridinium bis(trifluoromethyl sulfonyl)imide). Two essential challenges, stable colloid formation and porosity retention, have been overcome to prepare MOF-based porous liquid. Preventing ZIF-8 nanocrystals from aggregation before dispersing is vital to form a stable ZIF-8 colloid in IL via enhancing the interaction between ZIF-8 and IL. The resultant ZIF-8-[Bpy][NTf2] colloid is able to be stable over months without precipitating. [Bpy][NTf2] with larger ion sizes cannot occupy pores in ZIF-8, leaving the ZIF-8 cage empty for enabling access by guest molecules. The porosity of this porous liquid system was verified by positron (e+) annihilation lifetime spectroscopy and I2 adsorption in ZIF-8 in the colloid. MOF-based porous liquids could provide a new material platform for liquid-bed-based gas separations.

Monovacancies and Na substitutional defects in PbTe: theoretical positron annihilation study

The electron structures of cubic PbTe and substitutional defects are investigated using the state of the art pseudo-potential plane wave method, in the framework of the density functional theory within the generalized gradient approximation. The structural dependent positron annihilation in cubic PbTe was calculated and the positron lifetimes of the bulk, the Pb mono-vacancy, the Te mono-vacancy and the Na atom substituting on Pb were calculated respectively. The study provides evidence that positrons can distinguish between mono-vacancies and in situ substitutional Na doping. The positron lifetime values were found to be too similar to be distinguished. But calculations of the positron annihilation momentum distribution spectra did show clear differences between the two types of defect and may be exploited to characterize substitutional defects.

Investigation and calculation of positron lifetimes of monovacancies in crystals

The first-principles calculations of positron lifetimes of mono-vacancies in crystals were investigated. We use the two-component density functional theory to respectively compute positron lifetimes of neutral charge state of VAl defect in aluminium, VSi defect in silicon, VC, VSi and VC+CSi defects in 3C silicon carbide, VGa and VAs defects in gallium arsenide, taking into account atomic relaxation due to vacancy and electronic structural relaxation due to the presence of the positron. Three different calculation schemes are used. We find that the electron density inside the vacancy more or less increases due to the presence of the positron if the ionic positions are kept fixed, and the positron becomes more localized after the electronic structural relaxation for the case of VAl defect in aluminium and VSi defect in 3C silicon carbide, but it is opposite for the case of VGa defect in gallium arsenide and VC defect in 3C silicon carbide. The results with no consideration of the relaxation are even much closer to the experimental ones, therefore the atomic relaxation due to the position play an important role in calculating the positron lifetime of mono-vacancies in crystals.

Exploring positron characteristics utilizing two new positron-electron correlation schemes based on multiple electronic structure calculation methods

We make a gradient correction to a new local density approximation form of positron–electron correlation. The positron lifetimes and affinities are then probed by using these two approximation forms based on three electronic-structure calculation methods, including the full-potential linearized augmented plane wave (FLAPW) plus local orbitals approach, the atomic superposition (ATSUP) approach, and the projector augmented wave (PAW) approach. The differences between calculated lifetimes using the FLAPW and ATSUP methods are clearly interpreted in the view of positron and electron transfers. We further find that a well-implemented PAW method can give near-perfect agreement on both the positron lifetimes and affinities with the FLAPW method, and the competitiveness of the ATSUP method against the FLAPW/PAW method is reduced within the best calculations. By comparing with the experimental data, the new introduced gradient corrected correlation form is proved to be competitive for positron lifetime and affinity calculations.

Thickness Impacts of Vacancy Defects in Epitaxial La0.7Sr0.3MnO3 Thin Films Using Slow Positron Beam

Thickness effects of thin La0.7Sr0.3MnO3 (LSMO) films on (LaAlO3)0.3(Sr2AlTaO6)0.7 substrates were examined by a slow positron beam technique. Doppler-broadening line shape parameter S was measured as a function of thickness and differnt annealing conditions. Results reveal there could be more than one mechanism to induce vacancy-like defects. It was found that strain-induced defects mainly influence the S value of the in situ oxygen-ambience annealing LSMO thin films and the strain could vanish still faster along with the increase of thickness, and the oxygen-deficient induced defects mainly affect the S value of post-annealing LSMO films.

CHARACTERIZATION OF Ni-RICH INTERMETALLIC COMPOUND Ni3Al FILMS WITH SLOW POSITRON BEAM

Ni-rich intermetallic compound Ni3Al films were deposited using the dual-target magnetron co-sputtering method. The grain-boundary and grain-size characteristics of the as-deposited and post-annealed Ni3Al films were investigated using a slow positron beam. The results demonstrate a distinct change of S-parameter and positron effective diffusion length Leff values as samples were annealed at different ambient atmospheres and temperatures. It shows that the positron trapping center is mainly associated with intergranular vacancies, and changes to either the vacancy cluster size or the grain size have been invoked to explain the changes of the values of the S-parameter and Leff. Ni-rich oxygen-Ni3Al films were also studied. All films were identified using X-ray diffraction and the results confirm the conclusion obtained by the slow positron beam.