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single crystal
摘要： We have investigated the hyperfine structure in high-resolution broadband optical absorption spectra of a strongly diluted paramagnet 7LiYF4 : Ho3+ (0.1 at. %) in external magnetic fields parallel to the tetragonal symmetry axis of the crystal. Anticrossings in the hyperfine spectral pattern were observed. It is the first direct observation of the hyperfine level anticrossings in optical spectra. Analysis of the spectral envelopes corresponding to transitions between the electron-nuclear sublevels of crystal-field non-Kramers doublets and singlets of the Ho3+ ions, based on the microscopic model of the electronic 4f 10 configuration, allowed us to retrieve information on the hyperfine structure of electronic singlets, nuclear quadroupole interactions, and random lattice strains.
关键词： LiYF4:Ho3+,hyperfine structure,hyperfine interactions,crystal-field,random strains,optical spectra,magnetic fields,anticrossings
更新于2025-09-23 15:23:52
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Dynamics of interatomic Coulombic decay in neon dimers by XUV-pump–XUV-probe spectroscopy
摘要： We apply the Monte Carlo wave-packet approach to study the interatomic Coulombic decay (ICD) dynamics of neon dimers after removing a 2s electron from one of the Ne atoms by one-photon absorption from an XUV pulse. This method reproduces well both the lifetime for the 2s inner-valence vacancy in Ne2+(2s?1) and the kinetic energy release (KER) spectra for the coincident Ne+ and Ne2+ fragments following triple ionization, i.e., two photoionizations and one ionization via ICD, of Ne2 measured in an XUV-pump–XUV-probe experiment [K. Schnorr et al., Phys. Rev. Lett. 111, 093402 (2013)]. Comparisons between the calculated and measured nuclear KER spectra give physical insights in the considered process. For example, an analysis of the ratios between the low- and high-energy peaks in the nuclear KER spectra for large delays provides an estimate of the photoionization cross sections for removing a 2p electron from the excited states in Ne2+(2s?1). Such comparisons also allow an estimate for the ICD rates for the 2s inner-valence vacancy in the single-site two-hole state in Ne2+(2s?12p?1). Finally, the influence of photon statistics of the free electron laser pulses on the nuclear KER spectra is considered.
关键词： neon dimers,interatomic Coulombic decay,kinetic energy release spectra,XUV-pump–XUV-probe spectroscopy,Monte Carlo wave-packet approach
更新于2025-09-23 15:23:52
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Preliminary characterization of the thickness of bulk MoS2 layer by the colour
摘要： We propose a method to preliminarily determine the thicknesses of bulk MoS2 layers based on their colours. The re?ectance spectra of thin-layer and bulk MoS2 on three substrates were calculated by using the ?nite-di?erence time-domain technique; then, based on chromaticity theory, the corresponding colour coordinates were obtained. By comparing the colours of the experimental sample and the corresponding structure, whose re?ection spectrum was calculated, the thicknesses of bulk MoS2 layers were determined preliminarily, which laid the foundation for the accurate measurement of the thickness, subsequently, through methods based on atomic force microscopy, Raman spectroscopy, and other linear and nonlinear optical processes.
关键词： Re?ection spectra,Colour coordinates,Preliminary characterization,Bulk MoS2 layer
更新于2025-09-23 15:23:52
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Second Derivative Spectrophotometric Determination of Iron(II) and Ruthenium(III) Using 1, 10-phenanthroline
摘要： A simple and sensitive derivative spectrophotometric method has been developed for the determination of Fe(II) and Ru(III) using the baseline to peak measurement techniques. In the present method 1,10-phenanthroline (o-phen) used as a complexing agent. Fe(II) and Ru(III) forms a complex with o-phen at pH 5 and 4, respectively. Based on baseline-to-peak measurement techniques deep red Fe(II)-o-phen complex shows the maximum peak at 535 nm, while the yellow product of Ru(II) - o-phen complex at 466 nm. Beer’s law obeyed in the range of 0.1 - 2.0 μg mL-1 for Fe(II) and 5.0 - 20.0 μg mL-1 for Ru(III) which is supported by correlation coefficient 0.99853 and 0.99914, respectively. The present method has been applied successfully for the determination of Fe (II) in pharmaceutical formulations and Ru(III) in some synthetic mixtures.
关键词： Iron(II),Second Derivative Spectra,Ruthenium(III),1,10-Phenanthroline
更新于2025-09-23 15:22:29
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Effects of Heat-Treatment on Photoluminescence Spectra and Photocatalytic Properties of Solution-Combusted ZnO Nanopowders
摘要： ZnO nanopowders were prepared by a solution combustion method (SCM). The SCM ZnO nanopowders were heat-treated at 200, 400, 500, or 700 °C for 30 min in air and the photoluminescence (PL) of the nanopowders was evaluated. Two strong PL emission peaks are generally recognized as the unique PL signature of ZnO, one is from the band-edge emission and the other corresponds to green emission. The green emission is derived from crystalline defects, and is a critical obstacle for the electrooptical applications of ZnO. Surprisingly, the PL spectra of the SCM ZnO powders showed a single sharp peak near 390 nm. Furthermore, the intensity of this blue emission doubled when the synthesized ZnO powder was heat-treated at 400 °C. The green emission appeared for the sample treated at 500 °C, and was the highest for that treated at 700 °C. To confirm the photocatalytic activity of the ZnO powder heat-treated at 400 °C, the removal of Ag ions from a used photofilm developer was evaluated, with complete removal within 10 min. The removal of the Ag ions by the ZnO powder heat-treated at 400 °C was more than two orders of magnitude faster than that achieved with the SCM ZnO powder. The relation between PL and photocatalytic activity was explained in terms of recombination of the photogenerated electrons. These results might be very useful for highly efficient photocatalyst applications.
关键词： Heat-Treatment,ZnO Nanopowder,PL Spectra,Solution Combustion Method
更新于2025-09-23 15:22:29
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Influence of Sm2O3 Ion Concentration on Structural and Thermal Modification of TeO2-Na2O Glasses
摘要： The effect of Sm+3 ions concentration doped TeO2-Na2O glasses on structural and thermal parameters have been discussed. Glass samples with molar composition (80-x) TeO2-20Na2O-xSm2O3 glasses (x=0, 0.3, 0.6, 1, 1.2, 1.5) are prepared by melt quenching technique. Crystallization temperature (Tc), melting temperature (Tm) and glass transition temperature (Tg) are measured by using differential thermal analysis (DTA), it is found that the stability factor (ΔT) increases from (58.5-97.8) oC with the increasing of Sm2O3. The amorphous phase nature of the glass samples are observed by using X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive x-ray (EDX) spectrometer are applied to study the structural properties of the glass samples. Values of density (ρ), molar volume (VM), and ionic packing density (Vt) were calculated for each of the glass compositions. The effect of the Sm2O3 on the glass structure have been investigated by using FTIR and Raman spectroscopies, the FTIR spectra are characterized by a band of 637 cm-1 for the telluride glass, high frequency peak at 668 cm-1 presented by Raman spectra which indicates that these glasses network are basically consists of TeO4 and TeO3/TeO3+1 structural units. The spectra of Raman shows the presence of Sm-O bond, Na-O bond, Te-O-Te bridging configurations, vibrations of Te-O-Te bonds and stretching modes of non-bonding oxygen found on the TeO3/TeO3+1 structural unit.
关键词： Telluride glass,FTIR,Raman spectra,Rare Earth,Glass transition
更新于2025-09-23 15:22:29
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Investigation of local geometrical structure, electronic state and magnetic properties of PLD grown Ni doped SnO2 thin films
摘要： We have investigated the ferromagnetic behavior, electronic states and local geometrical structure of Ni (2 and 10 at %) doped SnO2 thin films. The films were successfully fabricated with the help of pulsed laser deposition (PLD) technique on Si (100) substrate under ultrahigh vacuum (UHV) condition. X-ray diffraction (XRD) results revealed the single phase character of SnO2 rutile lattice structure with P42/mnm space group. The inclusion of Ni ions into SnO2 matrix induced oxygen vacancy (Vo), enhanced the distortion in octahedral local symmetry and reduced the oxidation state of the host Sn4+ (SnO2) to Sn3+ (Sn2O3) these details have been estimated by Raman scattering, Near edge X-ray absorption fine structure (NEXAFS) spectra at Ni L3,2 and O K edges. Further quantitative details on the local geometrical structure around Ni ions were obtained via fitting the experimental Fourier transforms EXAFS spectra |X(R)| with FEFF6 code. The magnetization measurements performed at room temperature (RT) infers that the observed magnetic behavior of the films seems to be relevant to the same crystal growth condition (UHV) and might not be limited directly to the Ni dopant concentrations. The FM signal and the role of surface defects have been discussed based spin-split impurity band difference in the saturation moments even with increase the Ni content. Hence, the similarity in Ni doped SnO2 films displayed ferromagnetic (FM) signal, and there was no significant Ferromagnetism etc. percolation mechanism.
关键词： surface defects,XANES spectra,SnO2 nanostructured thin film,PLD,local symmetry,XRD,NEXAFS
更新于2025-09-23 15:22:29
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Enhanced luminescent properties of Tb3+-doped transparent oxyfluoride glass-ceramics containing YF3 nanocrystals
摘要： Tb3+-doped transparent oxyfluoride glass-ceramics (GC) containing YF3 nanocrystals have been fabricated via a traditional melt-quenching route with appropriate thermal-treatment. The microstructural, luminescent and optical properties of the synthesized material were investigated systematically. The precipitated particles in the glass phase of GC540 are YF3 nanocrystals with a mean size of around 20 nm, which has been confirmed and estimated by XRD and TEM. Compared with the precursor glass (PG), the emission intensity at 545 nm (5D4→7F5) of YF3: Tb3+-doped GC is significantly enhanced (under ultraviolet and X-rays excitation) and the lifetime of GC is longer. It can be confirmed that the preferential enrichment of Tb3+ in the precipitated low-phonon-energy YF3 nanocrystals can effectively reduce non-radiative transitions. The obtained results confirm that such Tb3+-doped YF3 GC might be useful as a novel X-ray scintillating material for slow event detection.
关键词： X-ray excited luminescence spectra,luminescent properties,YF3,Glass-ceramics
更新于2025-09-23 15:22:29
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Infrared Spectroscopy on Electronic Structures of Platinum-group Metal Pernitrides MN2 (M = Ru, Rh, Ir, and Pt)
摘要： The electronic structures of platinum-group metal pernitrides MN2 (M = Ru, Rh, Ir, and Pt) were investigated via synchrotron radiation infrared spectroscopy and first-principles calculations. Measured reflectance spectra of marcasite-type RuN2 and RhN2 showed Drude-like responses, approaching 1 as the photon energy was decreased, whereas reflectance of arsenopyrite-type IrN2 and pyrite-type PtN2 became ~0.3 in the low photon energy region with a few features. These findings agreed well with the predictions of the metallic nature of marcasite-type RuN2 and RhN2 and the semiconducting properties of arsenopyrite-type IrN2 and pyrite-type PtN2, respectively. The measured reflectance spectra were also reasonably consistent with the calculated optical responses. The band gaps of IrN2 and PtN2 were estimated to be 0.8 and 2.1 eV, respectively, via first-principles calculation with a modified Becke–Johnson (MBJ) potential for the exchange potential.
关键词： first-principles calculation,platinum-group metal pernitride,infrared reflectance spectra,valence band electronic structure
更新于2025-09-23 15:22:29
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Semiconducting B<sub>13</sub>C<sub>2</sub> system: Structure search and DFT-based analysis
摘要： DFT calculation on Boron Carbide in B13C2 stoichiometry using a 15-atom unit cell necessarily results in metallic ground state regardless of the crystal structure. This is because such a unit cell consists of odd number of electrons, and hence complete filling of the top most band(s) of nonzero occupancy is impossible. This is in contrast to the observed semiconducting nature. If the crystal structure of B13C2 is made of a 30-atom unit cell which cannot be reduced to a 15 atom cell, there is a possibility of obtaining either a metallic or a semiconducting state as such a cell consists of an even number of electrons. In this work the evolutionary algorithm based structure search using 30-atom unit cells has yielded a previously unreported semiconducting system of B13C2 with unique bonding pattern. The mechanical and dynamical stability of the system have been properly established through the computation of elastic constants and phonon spectra. Its bond lengths, elastic moduli, hardness and infrared spectrum are in good agreement with experimental data.
关键词： Boron Carbide,elastic constants,evolutionary algorithm,DFT,phonon spectra,semiconducting,structure search,B13C2
更新于2025-09-23 15:22:29