TDPAC study of indium oxide

TDPAC measurements on polycristalline indium oxide powder using the well known 174–245 keV cascade of¹¹¹In were performed at different temperatures. In accordance with X-ray diffraction data,¹¹¹In was observed in two sites which are clearly distinguishable by the coordinations of the nearest neighbor oxygen ions. A calculation of the ionic electric field gradient produced by these gave fair agreement with the experimental ratio of the two field gradients, the asymmetry parameters and the relative fraction of In ions at both sites. The observed quadrupole interaction parameters are very similar to the ones found in the internal oxidation of In in Ag and AgIn alloys.     

TDPAC study of the ZrCo-hydrogen system

The properties of the ZrCo-hydrogen system as a function of composition ratio H/ZrCo were investigated by combining TDPAC and X-ray diffraction techniques with the full potential linearized augmented plane wave (LAPW) band structure calculations. It was found that during hydrogenation ZrCo transferred directly into ZrCoH₃ and no transition phase existed. The z component V_zz of the efg and the asymmetry parameter η at the Zr and Co sites were calculated for ZrCoH₃ by using the structure parameters of Zr and Co, obtained in the present work, combined with the hydrogen structure parameters obtained from neutron diffraction on ZrNiH₃. The calculations are in good agreement with the measured values for V_zz and η. This agreement is consistent with the proposed 4c and 8f interstitial sites occupancy of the hydrogen atoms in ZrCoH₃. This revised version was published online in August 2006 with corrections to the Cover Date.     

The TDPAC study of quasicrystalline and T-phases

Time differential perturbed angular correlation (TDPAC) spectra of the quasicrystalline phase Al₇₉Mn₂₀Si₁ (800 ppm Hf) and the decagonal phase (T-Phase) Al₈₀Mn₂₀ (800 ppm Hf) were measured using the¹⁸¹Hf probe. It is obtained that the structure around the center in Mackay icosahedra in the decagonal phase seems to be distorted in comparison with that in the quasicrystalline phase.     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法,对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构,态密度以及分态密度的计算和比较,发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据;而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加,决定带隙宽度的CBM的位置下降,同时VBM的位置上升,从而导致了带隙的变窄,出现了红移现象. 此外,Cd掺杂会使晶胞发生膨胀,这种张应变也是导致Cd 关键词： 密度泛函理论 电子结构 Cd掺杂ZnO     

Cd掺杂纤锌矿ZnO电子结构的第一性原理研究

采用密度泛函理论结合投影缀加波方法，对掺杂Cd导致ZnO禁带宽度下降的机理进行了研究. 通过对掺杂前后电子能带结构，态密度以及分态密度的计算和比较，发现Cd_xZn_1-xO价带顶端(VBM)始终由O-2p占据；而导带顶端(CBM)则由Cd-5s与Zn-4s杂化轨道控制. 随着掺杂浓度的增加，决定带隙宽度的CBM的位置下降，同时VBM的位置上升，从而导致了带隙的变窄，出现了红移现象. 此外，Cd掺杂会使晶胞发生膨胀，这种张应变也是导致Cd     

TDPAC study on the thermal stability of zirconium tetrafluoride

The thermal evolution of the hyperfine interaction in α-ZrF₄ is investigated between 293 K and 788 K. The first change, observed ay 534 K, is attributed to the appearance of the non-stoichiometric compound ZrO_1.3F_1.4. During the transformation, the relative fraction of the latter shows an Arrhenius behaviour with an activation energyE _a=(22.6±5.5) kJ/mol. At approximately 700 K, ZrO_1.3F_1.4 gives rise to the monoclinic phase of ZrO₂ and to β-ZrF₄.     

TDPAC study of mechanically alloyed amorphous andintermetallic Fe-Hf alloys

Time differential perturbed angular correlation spectra of the amorphous Fe₅₇Hf₄₃ alloy prepared by mechanical alloying (MA) andthe intermetallic compounds FeHf₂ were measured. The short-range structures in amorphous Fe₅₇Hf₄₃ andintermetallic compounds of FeHf₂ andFe₂Hf are compared from a microscopic point of view.     

Time resolved photoluminescence of Cd-doped InSe

High resolution and time resolved photoluminescence in low resistivity Cd dopedp-type InSe in the 32K–155K temperature range are reported. The photoluminescence spectra consist of a broad band that turns out to have three components with different lifetimes (less than 0.1 s, 2.1±0.1 s and 17±1 s). For a given sample, the relative contribution of the components depends on the excitation conditions. The two components with longer lifetime have an asymmetric gaussian shape and a temperature dependence of both the intensity and the decay time which suggest that they are emitted by complex centers, in which the ground state originates from the Cd related acceptor. The fast component and the weak structures in the high energy tail of the broad band, with much shorter lifetime, are proposed to be due to distant donor-acceptor pair recombination.     

A TDPAC study of the lattice location of implanted indium in silicon

Abstract

The annealing behaviour of indium implanted silicon (doses 10¹¹?10¹³ atoms/cm²) was studied by time differential perturbed angular correlation spectroscopy. Besides the substitutional site two types of defect configurations were observed. In the as-implanted condition the substitutional In fraction remains below 20% even at the lowest dose. This result is in accordance with the prediction of the track amorphization model.     

Intercalation reaction kinetics: a TDPAC study of 2H-TaS2 intercalation

Summary We report on thein situ observation of the¹⁸¹Ta nuclear quadrupole interaction during electrointercalation of 2H-TaS₂ with hydrated gadolinium ions by means of time differential perturbed angular correlations (TDPAC). Paper presented at the ?V International Conference on Ternary and Multinary Compounds?, held in Cagliari, September 14–16, 1982.     

掺Cd氧化锌的电子结构及相结构稳定性的第一性原理研究

采用基于密度泛函理论结合投影缀加平面波方法的VASP软件包,在考虑所有掺杂原子构型的前提下,对Cd掺杂ZnO合金的晶格常数、禁带宽度、电子态密度和形成焓进行了计算,分析了Cd含量和掺杂原子构型对纤锌矿wz-Zn_1-xCd_xO合金的电子结构和结构稳定性的影响.计算结果表明:随着Cd含量的不断增加,纤锌矿ZnCdO合金的平均晶格常数a,c均线性增加,但c/a的比值不会发生显著的变化;纤锌矿ZnCd 关键词： 密度泛函理论 ZnCdO合金 电子结构 形成焓     

TDPAC studies of Hf doped YBCO

Time differential perturbed angular correlation measurements of the 133–482 keVγ-γ cascade of¹⁸¹Ta in Hf-doped YBa₂Cu₃O_7−x are presented. The¹⁸¹Hf precurser nuclei are incorporated into the sample by thermal neutron irradiation. Two quadrupole interaction frequencies are observed in the as-irradiated sample:v _Q1=161±10 MHz with intensityf ₁=75%, asymmetry parameterη ₁=0.32 and damping parameter Λ₁=0.42, andv _Q2=1108±40 MHz withf ₂=25%,η ₂=0.62, and Λ₂=0.60. On annealing the sample in air at various temperaturesT _a and quenching to room temperature,f ₁ remained nearly constant forT _a<600°C andv _Q1 for all annealing temperatures indicating that these are insensitive to oxygen stoichiometry. This frequency is interpreted to be due to¹⁸¹Hf substitutingY sites. BeyondT _a=600°C,f ₁ increased and reached a constant value of 90% forT _a=800°C. The value ofv _Q2 showed a slight variation between 1086 and 1160 MHz, whilef ₂ remained nearly constant at 25% forT _a<600°C. This component is identified to be due to¹⁸¹Hf substituting Cu 1 sites in the Cu-O chains of YBCO. Above 600°Cv _Q2 decreased and reached a value of 808 MHz beyond 750°C.     

A simple digital TDPAC spectrometer

We present a simplified digital time differential perturbed γ???γ angular correlation (TDPAC) spectrometer that demonstrates that such instruments can be built using primarily commercial components and with relatively modest coding effort. The system handles data rates of 70 kcps/detector with a timing resolution of better than 500 ps, and has been used with both ¹¹¹In and ¹⁸¹Hf.     

TDPAC study of the polarization of rare earth ferromagnets in external magnetic fields

Hyperfine Interactions -     

Electronic structures and magnetic properties of Zn-and Cd-doped AlN nanosheets:A first-principles study

In this paper, the magnetic properties, electronic structures and the stabilities of Zn/Cd incorporated two-dimensional Al N nanosheets are investigated by the first-principles method. Numerical results indicate that Zn and Cd substituting Al atom in Al N nanosheets introduce some holes into the 2p orbitals of the N atoms, and the holes mainly come from spindown 2p orbitals of the N atoms. The magnetic moment of 1.0 μBis produced by Zn/Cd doping Al N nanosheets, and the main component of the magnetic moment of the system is contributed by the partially filled 2p states of the N atoms around the dopant. In particular, when Zn/Cd substituting Al atoms, the magnetic coupling is found to be ferromagnetic. We attribute the hole-mediated p–d interaction to the created ferromagnetic coupling. More importantly, the result of formation energy indicates that Al atom is more inclined to be replaced by Zn atom rather than Cd. This finding is beneficial to developing the spin electronic devices.     

First-principles study of ferromagnetism in Zn- and Cd-doped SnO2

The electronic structures and magnetic properties of Zn- and Cd-doped SnO₂ are investigated using first-principles calculations within the generalized gradient approximation (GGA) and GGA+U scheme. The substitutional Zn and Cd atoms introduce holes in the 2p orbitals of the O atoms and the introduced holes are mostly confined to the minority-spin states. The magnetic moment induced by doping mainly comes from the 2p orbitals of the O atoms, among which the moment of the first neighboring O atoms around the dopant are the biggest. The U correction for the anion-2p states obviously increases the moment of the first neighboring O atoms and transforms the ground states of the doped SnO₂ from half-metallic to insulating. The magnetic coupling between the moments induced by two dopants is ferromagnetic and the origin of ferromagnetic coupling can be attributed to the p–d hybridization interaction involving holes.     

TDPAC measurements in textured hcp samples

Time differential perturbed angular correlation measurements done on the 482 keV level of¹⁸¹Ta probe nuclei in well annealed reference foil samples ofα-ZrHf,α-TiHf andα-Hf indicate that all probe nuclei are defect free, substitutional and experience quadrupole frequencies characteristic of these matrices. But mostly the ratio of the intensities of the harmonic components of the quadrupole frequency is never in 3:2:1, which is understood to be due to the selective orientation of microcrystallites brought out by the pre thermo-mechanical treatments on the sample. This paper illustrates as to how texturing in general could cause ambiguities in the measurements of the hyperfine interaction parameters of probe nuclei particularly in hcp foil samples with or without the association of any defects and the ways to delineate the effect of texturing.     

TDPAC studies of internal AgIn alloy oxidation

The internal oxidation of dilute AgIn alloys in open air versus In concentration and oxidation temperature was investigated by the TDPAC technique. The¹¹¹In interaction described by the broad quadrupole frequencies distribution aroundv _Q = 115 MHz and =0.5–0.7 was observed and interpreted as due to nonstoichiometric In–O_X cluster formation. For higher temperatures and more concentrated alloys additionally quasiunique frequencyv _Q 157 MHz with 0.28 was evidenced and ascribed to¹¹¹In interaction inside In₂O₃ precipitates. The internal oxidation under reduced oxygen pressures was studied and the thermal stability of the complex formed was tested. The effect of surface preparation on internal oxidation was observed.     

XRD, TDPAC and LAPW study of Hf10B2 under high pressure

The crystallographic structure and electronic properties of Hf¹⁰B₂ were studied as a function of pressure by combining X-ray diffraction measurements with full potential linearized augmented plane wave (LAPW) calculations. No phase transition was observed up to a pressure of 30.8 GPa, with a total volume contraction of V/V ₀?=?0.85 and a bulk modulus value of B ₀?=?232 ±13 GPa. The calculated V _zz value at the hafnium site is linearly increasing as a function of the pressure induced volume reduction, while the V _zz value at the boron site stays almost zero. The major contribution to the V _zz value at the hafnium site comes from a p–p contribution next to the probe nucleus, with a relatively large d–d contribution of about 25%. This unusual large d–d contribution arises from the hafnium p–d electrons coupling.