Hyperfine Interaction Measurements Research Articles

Local inspection of magnetic properties in GdMnIn by measuring hyperfine interactions

GdMnIn is reported to crystallize in the hexagonal MgNi2-type structure presenting a spin-glass behavior with no magnetic order attributed to the triangular spin frustration of magnetic ions. In the present work, FC-ZFC magnetization, specific heat and AC susceptibility measurements along with the local magnetic exchange measured by hyperfine interactions at In sites are used to investigate the magnetic behavior in GdMnIn compound. The ZFC-FC magnetization curves exhibit an inflection which was ascribed to the antiferromagnetic transition at TN= 145 K. These curves also give an indication of thermomagnetic irreversibility at 118 K, which along with the absence of inflection in specific heat results might be associated to spin-glass behavior. Results of AC susceptibility and magnetic hyperfine field measured using 111In(111Cd) probe nuclei carried out by perturbed angular correlations (PAC) technique did not show evidence of spin-glass behavior. The thermomagnetic irreversibility in FC-ZFC curves along with results of hyerfine interactions suggest the presence of magneto-crystalline anisotropy effects and a weak long-range coupling in GdMnIn.

Synthesis and characterization of Fe3O4-HfO2 nanoparticles by hyperfine interactions measurements

Nanoparticles (NPs) that combine biocompatibility and enhanced physical characteristics for biomedical applications are currently an area of intense scientific research. Hafnium oxide NPs are an innovative approach in the anticancer treatment by radiotherapy due to their low toxicity and enhancement of local dose in the tumor reducing the total radiation dose for the patient. The combination of this property with the excellent magnetic hyperthermia performance of Fe3O4 NPs can produce a promising nanomaterial for cancer therapy. In this work, we attempted to synthesize nanoscale samples of HfO2 doped with nominal 10 at.% Fe, and Fe3O4 doped with Hf at 10 at.% level using simple chemical routes. The crystal structure of the samples was characterized by X-ray diffraction. The material was irradiated with neutrons in a research reactor, the nuclear reaction 180Hf(n, γ)181Hf yielding the probe nucleus 181Hf(181Ta) used in the perturbed angular correlations experiments to measure hyperfine interactions. Despite their immediate response to the external magnetic field, at local level both samples showed only electric quadrupole interaction typical of the monoclinic hafnia indicating that Fe replaces Hf in HfO2 NPs, but, rather than substituting Fe, Hf enters magnetite in the form of HfO2 clusters. Transmission Electron Microscopy was exploited to study the morphology of these complex systems, as well as to localize hafnia clusters and understand the nature of their coupling to Fe3O4 specks.

EMIL: Advanced emission Mössbauer spectrometer for measurements in versatile conditions

The current work presents a contemporary design of an advanced emission Mössbauer Spectrometer: eMIL equipped with a parallel-plate avalanche detector, which has been devised and built for the Mössbauer collaboration at ISOLDE/CERN. The setup is based on emission geometry, combined with on-line/off-line isotope implantation and provides numerous advantages over conversion electron, common emission (where isotope is deposited chemically on a sample) or transmission Mössbauer spectroscopy. eMIL is designed to measure hyperfine interactions in solids under various exposures. The implemented design overcomes limitations and improves performance and handling. In the current revision, the chamber is supplied with an UV extension — allowing to perform studies of photo-catalytic materials under external light exposure. A specifically designed motorized lid-samples-holder is fully automatized, and makes it possible to study up to 4 samples loaded in a magazine within a temperature range from RT up to 1100 K and to perform angular dependent measurements in high vacuum. This work additionally briefly describes data acquisition with additional electronic blocks, vacuum and data-acquisition system construction.

Effect of the magnetic impurity on the charge diffusion in highly dilute Ce doped LaMnO3

LaMnO3+δ is a complex oxide, which, depending on the oxygen excess concentration, presents different crystalline structure and interesting magnetic and electric properties such as colossal magnetoresistance, polaron dynamics, multiferroic behavior, and charge-orbital ordering. This complexity requires different characterization techniques to draw a picture as complete as possible allowing a good understanding of these phenomena. Here, we have used the perturbed angular correlation (PAC) technique to measure hyperfine interactions at La and Mn sites of LaMnO3+δ(δ ∼0.15) using 140Ce and 111Cd at La sites as probe nuclei in order to investigate within an atomic scale the magnetic and electric interactions in this compound. The results show that 111Cd nuclei occupy highly symmetric local sites in agreement with a rhombohedral structure. The magnetic hyperfine field (Bhf) measured with 111Cd at La sites is very small (Bhf = 0.40 T) due to the supertransferred magnetic field from Mn neighbors through oxygen orbitals. On the other hand, 140Ce nuclei at La sites present a saturation field of around 3.7 T much higher than that expected for La sites (due to the weak transfer field by superexchange mechanism). In addition, for temperature range above the magnetic ordering (200-300 K) a dynamic hyperfine interaction was observed characterized by the attenuation parameter λ(T) whose temperature dependence allowed to determine the activation energy (Ea) associated to charge transfer. The polarization of the 4f-electron of Ce impurities affects the local magnetic field at impurity sites as well as the Ea.

Apparatus for in-beam hyperfine interactions and [formula omitted]-factor measurements: Design and operation

The design and operation of apparatus for measurements of in-beam hyperfine interactions and nuclear excited-state g factors is described. This apparatus enables a magnetic field of about 0.1 tesla to be applied to the target and the target temperature to be set between ∼4 K and room temperature. Design concepts are developed mainly in terms of transient-field g-factor measurements following Coulomb excitation by the implantation perturbed angular correlation (IMPAC) technique. The formalism for perturbed angular correlations is outlined and a figure of merit for optimizing these measurements is derived to inform design. Particle detection is based on the use of silicon photodiodes of rectangular shape. The particle-γ angular correlation formalism for this case is described. The experimental program to date includes temperature-dependent studies of hyperfine fields, transient-field g-factor measurements, and time-dependent perturbed angular distribution (TDPAD) studies.

Electron paramagnetic resonance enhanced crystal field analysis for low point-group symmetry systems: C2v sites in Sm3+:CaF2/SrF2

We present a comprehensive spectroscopic study of C point-group symmetry sites in Sm:CaF/SrF codoped with either NaF or LiF. Data includes electron paramagnetic resonance measurements of Zeeman and hyperfine interactions for the ground state, as well as site-selective excitation and fluorescence spectroscopy up to the G multiplet. Inclusion of the EPR data allowed us to determine unique crystal-field parameters. The parameters provide information about the geometry of the sites and the nature of the interactions between the Sm dopant and the alkaline earth co-dopant.

Synthesis and atomic scale characterization of Er2O3 nanoparticles: enhancement of magnetic properties and changes in the local structure

In the investigation reported in this paper a modified thermal decomposition method was developed to produce very small Er2O3 nanoparticles (NPs). Particles structure, shape and size were characterized by x-ray diffraction and transmission electron microscopy which showed that the synthesis by thermal decomposition under O2 atmosphere produced very small and monodisperse NPs, allowing the investigation of finite-size and surface effects. Results of magnetization measurements showed that the smallest particles present the highest values of susceptibility that decrease as particle size increases. Specific heat measurements indicate that the sample with the smallest NPs (diameter ∼5 nm) has a Néel temperature of 0.54 K. The local structure of particles was investigated by measurements of hyperfine interactions with perturbed angular correlation spectroscopy using 111Cd as probe nuclei replacing the cationic sites. Results showed that the relative population of sites 8b increases in both the core and surface layer of particles.

The influence of 1,2-alkanediol on the crystallinity of magnetite nanoparticles

Magnetic nanoparticles of magnetite have been synthesized by thermal decomposition and investigated by measuring the magnetic hyperfine field. Preformed Fe3O4 nanoparticles were used as seeds to produce a series of magnetic nanoparticles, with different sizes and shapes. Samples were characterized by X-ray diffraction, transmission electron microscopy, and magnetization measurements. The perturbed angular correlation (PAC) technique was used to study the influence of 1,2-octanediol on the seeding growth of the Fe3O4 by measuring hyperfine interactions. The nuclear probes 111In →111Cd were introduced into the samples through the synthesis of first core of Fe3O4, remained in the samples after the consecutive growth. The PAC results show the presence of two probe site fractions, one characterized by a well-defined magnetic dipole frequency with population fI and another characterized with a broad distributed electric quadrupole frequency with population fO, which were, respectively, assigned to probes at substitutional Fe sites in crystalline Fe3O4 formed at inner region of the nanoparticles and probes at non-crystalline iron oxide in the outer region of nanoparticles. A mathematical model was proposed to fit the behavior of fO with the particle size.

Properties of Gd2O3 nanoparticles studied by hyperfine interactions and magnetization measurements

The magnetic behavior of Gd2O3 nanoparticles, produced by thermal decomposition method and subsequently annealed at different temperatures, was investigated by magnetization measurements and, at an atomic level, by perturbed γ − γ angular correlation (PAC) spectroscopy measuring hyperfine interactions at 111In(111Cd) probe nuclei. Nanoparticle structure, size and shape were characterized by X-ray diffraction (XRD) and Transmission Electron Microscopy (TEM). Magnetization measurements were carried out to characterize the paramagnetic behavior of the samples. XRD results show that all samples crystallize in the cubic-C form of the bixbyite structure with space group Ia3. TEM images showed that particles annealed at 873 K present particles with highly homogeneous sizes in the range from 5 nm to 10 nm and those annealed at 1273 K show particles with quite different sizes from 5 nm to 100 nm, with a wide size distribution. PAC and magnetization results show that samples annealed at 873 and 1273 K are paramagnetic. Magnetization measurements show no indication of blocking temperatures for all samples down to 2 K and the presence of antiferromagnetic correlations.

Stochastic hyperfine interactions modeling library—Version 2

The stochastic hyperfine interactions modeling library (SHIML) provides a set of routines to assist in the development and application of stochastic models of hyperfine interactions. The library provides routines written in the C programming language that (1) read a text description of a model for fluctuating hyperfine fields, (2) set up the Blume matrix, upon which the evolution operator of the system depends, and (3) find the eigenvalues and eigenvectors of the Blume matrix so that theoretical spectra of experimental techniques that measure hyperfine interactions can be calculated. The optimized vector and matrix operations of the BLAS and LAPACK libraries are utilized. The original version of SHIML constructed and solved Blume matrices for methods that measure hyperfine interactions of nuclear probes in a single spin state. Version 2 provides additional support for methods that measure interactions on two different spin states such as Mössbauer spectroscopy and nuclear resonant scattering of synchrotron radiation. Example codes are provided to illustrate the use of SHIML to (1) generate perturbed angular correlation spectra for the special case of polycrystalline samples when anisotropy terms of higher order than A22 can be neglected and (2) generate Mössbauer spectra for polycrystalline samples for pure dipole or pure quadrupole transitions. New version program summaryProgram title: SHIMLCatalogue identifier: AEIF_v2_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIF_v2_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: GNU General Public License version 3 with supplemental citation provisionNo. of lines in distributed program, including test data, etc.: 88510No. of bytes in distributed program, including test data, etc.: 3311047Distribution format: tar.gzProgramming language: C.Computer: Any.Operating system: LINUX, OS X.RAM: VariableCatalogue identifier of previous version: AEIF_v1_0Journal reference of previous version: Comput. Phys. Comm. 182(2011)1061Classification: 7.4.External routines: TAPP [1], BLAS [2], a C-interface to BLAS [3], and LAPACK [4]. Additionally, GSL [3] is needed to compile the example code that simulates Mössbauer spectra.Does the new version supersede the previous version?: NoNature of problem: In condensed matter systems, hyperfine methods such as nuclear magnetic resonance (NMR), Mössbauer effect (ME), muon spin rotation (μSR), and perturbed angular correlation spectroscopy (PAC) measure electromagnetic fields due to electronic and magnetic structure within Angstroms of nuclear probes through the hyperfine interaction. When interactions fluctuate at rates comparable to the time scale of a hyperfine method, there is a loss in signal coherence, and spectra in the time domain are damped while spectra in the frequency domain are broadened. The degree of damping or broadening can be used to determine fluctuation rates, provided that theoretical expressions for spectra can be derived for relevant physical models of the fluctuations. SHIML provides routines to help researchers quickly develop code to incorporate stochastic models of fluctuating hyperfine interactions in calculations of hyperfine spectra.Solution method: Calculations are based on the method for modeling stochastic hyperfine interactions for PAC by Winkler and Gerdau [5]. The method is extended to include other hyperfine methods following the work of Dattagupta [6]. The code provides routines for reading model information from text files, allowing researchers to develop new models quickly without the need to modify computer code for each new model to be considered.Reasons for new version: The original version of the library provided support only for those methods that measure hyperfine interactions on one spin state of the nuclear probe. As such, it excluded important hyperfine methods that measure the interactions on two spin states such as Mössbauer spectroscopy and nuclear resonant scattering of synchrotron radiation. The present version of SHIML provides the necessary support for such double spin-state methods while maintaining backward compatibility for code already developed using the original version.Summary of revisions: Routines now check that values representing nuclear spins are positive integers or positive half-integers. Additional utility functions are provided to make it easier for code developers to calculate Hamiltonians of electric quadrupole interactions. A correction was made to the portion of code responsible for calculating the Blume matrix of single spin-state methods; however, this change will not alter results obtained from single spin-state simulations using version 1 of the library. The remaining revisions support calculations for double spin-state methods. (1) Model-file syntax is expanded in order to allow users to specify different hyperfine interactions for ground and excited spin states and to input isomer shifts. (2) New routines for initialization and for Blume-matrix calculations are included for the double spin-state case. (3) New example code is provided to illustrate how SHIML can be used to simulate Mössbauer spectra of polycrystalline samples for pure dipole or pure quadrupole transitions; background information about the Mössbauer examples can be found in Ref. [7]. Finally, updated software documentation is included in a User’s Guide as a PDF file in the code distribution.Running time: Variable

Hierarchically structured nanowires on and nanosticks in ZnO microtubes.

We report both coaxial core-shell structured microwires and ZnO microtubes with growth of nanosticks in the inner and nanowires on the outer surface as a novel hierarchical micro/nanoarchitecture. First, a core-shell structure is obtained—the core is formed by metallic Zn and the semiconducting shell is comprised by a thin oxide layer covered with a high density of nanowires. Such Zn/ZnO core-shell array showed magnetoresistance effect. It is suggested that magnetic moments in the nanostructured shell superimposes to the external magnetic field enhancing the MR effect. Second, microtubes decorated with nanowires on the external surface are obtained. In an intermediate stage, a hierarchical morphology comprised of discrete nanosticks in the inner surface of the microtube has been found. Hyperfine interaction measurements disclosed the presence of confined metallic Zn regions at the interface between linked ZnO grains forming a chain and a ZnO thicker layer. Surprisingly, the metallic clusters form highly textured thin flat regions oriented parallel to the surface of the microtube as revealed by the electrical field gradient direction. The driving force to grow the internal nanosticks has been ascribed to stress-induced migration of Zn ions due to compressive stress caused by the presence of these confined regions.

Magnetic behavior of La-doped Fe3O4 studied by perturbed angular correlation spectroscopy with 111Cd and 140Ce

In this paper, the local magnetic properties of La-doped Fe3O4 (5% and 10%) bulk and Nanoparticles (NPs) samples were studied by measuring hyperfine interactions in a wide range of temperature from 10 to 900 K with perturbed γ-γ angular correlation spectroscopy using 111In(111Cd) and 140La(140Ce) as probe nuclei. Results for the temperature dependence of the magnetic hyperfine field (Bhf) for bulk and NP samples, pure and doped with La show that its behavior follows a second order Brillouin-like transition from which the Curie temperature (TC) was determined (TC ∼ 855 K). Results also show two different regions in NP samples: the core where a minor fraction of probe nuclei with well defined magnetic dipole frequency was observed and the shell where a major fraction with broad distributed electric quadrupolar frequency (surface effect in NP) was observed. The Verwey transition TV ∼ 120 K, due the order disorder phase, was also observed in all samples. The results are discussed in terms of the magnetic exchange interaction between Fe2+ and Fe3+ ions in the two regions of NP.

Pulsed low-field electrically detected magnetic resonance

We present pulsed electrically detected magnetic resonance (EDMR) measurements at low magnetic fields using phosphorus-doped silicon with natural isotope composition as a model system. Our measurements show that pulsed EDMR experiments, well established at $X\ensuremath{-}\text{band}$ frequencies (10 GHz), such as coherent spin rotations, Hahn echoes, and measurements of parallel and antiparallel spin pair life times are also feasible at frequencies in the megahertz (MHz) regime. We find that the Rabi frequency of the coupled $^{31}\mathrm{P}$ electron-nuclear spin system scales with the magnetic field as predicted by the spin Hamiltonian, while the measured spin coherence and recombination times do not strongly depend on the magnetic field in the region investigated. The usefulness of pulsed low-field EDMR for measurements of small hyperfine interactions is demonstrated by electron spin echo envelope modulation measurements of the ${\mathrm{P}}_{\mathrm{b}0}$ dangling-bond state at the $\mathrm{Si}/{\mathrm{SiO}}_{2}$ interface. A pronounced modulation with a frequency at the free Larmor frequency of hydrogen nuclei was observed for radio frequencies between 38 and 400 MHz, attributed to the nuclear magnetic resonance of hydrogen in an adsorbed layer of water. This demonstrates the high sensitivity of low-field EDMR also for spins not directly participating in the spin-dependent transport investigated.

The magnetic behavior of the intermetallic compound NdMn2Ge2 studied by magnetization and hyperfine interactions measurements

The magnetic behavior of the intermetallic compound NdMn2Ge2 was investigated by bulk magnetization measurements and measurements of hyperfine interactions using perturbed γ–γ angular correlation (PAC) spectroscopy. Magnetization measurements indicate the presence of four magnetic transitions associated with the Mn and Nd magnetic sublattices. At high temperatures, magnetic measurements show a change in the slope of the magnetization due to an antiferromagnetic transition around TN ∼ 425 K and a well defined ferromagnetic transition at TC ∼ 320 K. Moreover, at ∼210 K a peak is observed in the magnetization curve, which is assigned to the reorientation of the Mn spin, and at ∼25 K an increase in the magnetic moment is also observed, which is ascribed to the ordering of Nd ions. PAC measurements using 140La(140Ce) and 111In(111Cd) probe nuclei allowed the determination of the temperature dependence of the magnetic hyperfine field (Bhf) at Nd and Mn sites, respectively. PAC results with 111Cd probe nuclei at Mn sites show that the dependence of Bhf with temperature follows the expected behavior for the host magnetization associated with the magnetic ordering of Mn ions. From these results, the antiferromagnetic transition followed by a ferromagnetic ordering is clearly observed. PAC results with 140Ce probe nuclei at Nd sites, however, showed a strong deviation from the Brillouin function, which is attributed to the Ce 4f-electron contribution to Bhf.

Fluctuating hyperfine interactions: an updated computational implementation

The stochastic hyperfine interactions modeling library (SHIML) is a set of routines written in the C programming language designed to assist in the analysis of stochastic models of hyperfine interactions. The routines read a text-file description of the model, set up the Blume matrix, upon which the evolution operator of the quantum mechanical system depends, and calculate the eigenvalues and eigenvectors of the Blume matrix, from which theoretical spectra of experimental techniques can be calculated. The original version of SHIML constructs Blume matrices applicable for methods that measure hyperfine interactions with only a single nuclear spin state. In this paper, we report an extension of the library to provide support for methods such as Mossbauer spectroscopy and nuclear resonant scattering of synchrotron radiation, which are sensitive to interactions with two nuclear spin states. Examples will be presented that illustrate the use of this extension of SHIML to generate Mossbauer spectra for polycrystalline samples under a number of fluctuating hyperfine field models.

Ionic exchange and the local structure in the HfO2/Ho2O3 system studied by PAC spectroscopy

The ionic exchange of Hf and Ho atoms in the HfO2/Ho2O3 system was studied at the atomic level applying the nuclear solid-state Time-Differential γ–γ Perturbed-Angular-Correlation (PAC) spectroscopy. This exchange was promoted by a ball-milling-assisted solid-state reaction between Ho2O3 and m-HfO2 initial powders. In order to follow and to elucidate the effect of different variables (milling time, temperature, pressure) on the exchange process and the appearance of new phases, 181Hf(→181Ta) ions were used as local probes in the PAC experiments. The measured hyperfine interactions enabled the electric-field gradient tensor (EFG) characterization at Hf sites at each step of the process. At the final stages of the solid-state reaction, 75–90% Hf-doping at both substitutional defect-free cation sites of Ho2O3 was achieved, being the EFG measured at these sites in excellent agreement with those determined in 181Hf-implanted Ho2O3 samples and to those predicted by the EFG systematics established in rare-earth bixbyites doped by ion-implantation of 181Hf(→181Ta) ions. Ab initio electronic structure calculations of the EFG at Ta impurities localized at both cation sites in Ho2O3 also confirm the 181Hf cationic substitution in both PAC experiments. Additional ab initio calculations at Hf impurity sites in Ho2O3 and Tm2O3 were performed to study the relative Hf preference for the symmetric site of the structure. We showed that high-energy milling plus high temperature treatments are both necessary to achieve a high degree of Hf substitution in the cation sublattice of the Ho2O3 structure. Also, we found that the pressure effect on the crystal structure favors the impurity substitution at cationic sites closer to a homogenous distribution of the probes and with much less local and far disorder. Additional spurious hyperfine interactions that were always present in 181Hf-implanted Ho2O3 samples were not observed when using this solid-state reaction method. The appearance of a modified m-HfO2 phase produced after heavy Ho-doping was also discussed.

Determination of the crystal structures of In70-Ni30 and In70-Pd30 using perturbed angular correlation

According to phase diagrams based on x-ray measurements, In70-Pt30 has the cubic Sn7Ir3 crystal structure (D8f, cI40) but the alloys In70-Ni30 and In70-Pd30 have been variously reported to have either a cubic gamma-brass (D81-3, cI52) or the Sn7Ir3 structures. In this study, hyperfine interaction measurements are applied as an alternate method to identify phases. Perturbed angular correlation (PAC) measurements were made of characteristic nuclear quadrupole interactions of 111In/Cd probe atoms, and demonstrated a common, characteristic "signature" of the Sn7Ir3 structure in all three alloys. The Sn7Ir3 structure has two inequivalent Sn-sites with a 3:4 ratio of atoms and point symmetries indicate that the electric-field gradients at both sites should be axially symmetric. Measured perturbation functions for all three alloys exhibited two axially symmetric quadrupole interaction signals having the expected 3:4 ratio of amplitudes, as expected for the structure. Furthermore, ratios of the two quadrupole interaction frequencies in each alloy were characteristically large, with frequencies for probe atoms on In(3) sites roughly five times greater than on In(4) sites. Taken together, these observations confirm that all three phases have the Sn7Ir3 structure. Quadrupole interaction frequencies are also reported for isostructural alloys of gallium with Pt, Pd and Ni. Negligible inhomogeneous broadening was observed in measurements near room temperature in all six phases, indicating excellent atomic ordering at the stoichiometric 70:30 compositions.

Fifty Years of Mössbauer Spectroscopy in Solid State Research – Remarkable Achievements, Future Perspectives

AbstractMössbauer spectroscopy was founded more than fifty years ago based on an outstanding discovery by the young German physicist Rudolf Ludwig Mössbauer while working on his Ph.D. thesis. He discovered the recoilless nuclear resonance fluorescence of gamma radiation and was awarded the Nobel Prize in Physics in 1961 as one of the youngest recipients of this most prestigious award. His discovery led to the development of a new technique for measurements of hyperfine interactions between nuclear moments and electromagnetic fields. This method, with highest sharpness of tuning of 10–13, yields information on valence state, symmetry, magnetic behavior, phase transition, lattice dynamics and other solid state properties.

Microwave Spectra and Gas Phase Structural Parameters for N-Hydroxypyridine-2(1H)-thione

The microwave spectrum for N-hydroxypyridine-2(1H)-thione (pyrithione) was measured in the frequency range 6-18 GHz, providing accurate rotational constants and nitrogen quadrupole coupling strengths for three isotopologues, C(5)H(4)(32)S(14)NOH, C(5)H(4)(32)S(14)NOD, and C(5)H(4)(34)S(14)NOH. Pyrithione was found to be in a higher concentration in the gas phase than the other tautomer, 2-mercaptopyridine-N-oxide (MPO). Microwave spectroscopy is best suited to determine which structure predominates in the gas phase. The measured rotational constants were used to accurately determine the coordinates of the substituted atoms and provided sufficient data to determine some of the important structural parameters for pyrithione, the only tautomer observed in the present work. The spectra were obtained using a pulsed-beam Fourier transform microwave spectrometer, with sufficient resolution to allow accurate measurements of the (14)N nuclear quadrupole hyperfine interactions. Ab initio calculations provided structural parameters and quadrupole coupling strengths that are in very good agreement with measured values. The experimental rotational constants for the parent compound are A = 3212.10(1), B = 1609.328(7), and C = 1072.208(6) MHz, yielding the inertial defect Δ(0) = -0.023 amu·Å(2) for the C(5)H(4)(32)S(14)NOH isotopologue. The observed near zero inertial defect clearly indicates a planar structure. The least-squares fit structural analysis yielded the experimental bond lengths R(O-H) = 0.93(2) Å, R(C-S) = 1.66(2) Å, and angle (N-O-H) = 105(4)° for the ground state structure.

Stochastic hyperfine interactions modeling library

The stochastic hyperfine interactions modeling library (SHIML) provides a set of routines to assist in the development and application of stochastic models of hyperfine interactions. The library provides routines written in the C programming language that (1) read a text description of a model for fluctuating hyperfine fields, (2) set up the Blume matrix, upon which the evolution operator of the system depends, and (3) find the eigenvalues and eigenvectors of the Blume matrix so that theoretical spectra of experimental techniques that measure hyperfine interactions can be calculated. The optimized vector and matrix operations of the BLAS and LAPACK libraries are utilized; however, there was a need to develop supplementary code to find an orthonormal set of (left and right) eigenvectors of complex, non-Hermitian matrices. In addition, example code is provided to illustrate the use of SHIML to generate perturbed angular correlation spectra for the special case of polycrystalline samples when anisotropy terms of higher order than A 22 can be neglected. Program summary Program title: SHIML Catalogue identifier: AEIF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEIF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL 3 No. of lines in distributed program, including test data, etc.: 8224 No. of bytes in distributed program, including test data, etc.: 312 348 Distribution format: tar.gz Programming language: C Computer: Any Operating system: LINUX, OS X RAM: Varies Classification: 7.4 External routines: TAPP [1], BLAS [2], a C-interface to BLAS [3], and LAPACK [4] Nature of problem: In condensed matter systems, hyperfine methods such as nuclear magnetic resonance (NMR), Mössbauer effect (ME), muon spin rotation (μSR), and perturbed angular correlation spectroscopy (PAC) measure electronic and magnetic structure within Angstroms of nuclear probes through the hyperfine interaction. When interactions fluctuate at rates comparable to the time scale of a hyperfine method, there is a loss in signal coherence, and spectra are damped. The degree of damping can be used to determine fluctuation rates, provided that theoretical expressions for spectra can be derived for relevant physical models of the fluctuations. SHIML provides routines to help researchers quickly develop code to incorporate stochastic models of fluctuating hyperfine interactions in calculations of hyperfine spectra. Solution method: Calculations are based on the method for modeling stochastic hyperfine interactions for PAC by Winkler and Gerdau [5]. The method is extended to include other hyperfine methods following the work of Dattagupta [6]. The code provides routines for reading model information from text files, allowing researchers to develop new models quickly without the need to modify computer code for each new model to be considered. Restrictions: In the present version of the code, only methods that measure the hyperfine interaction on one probe spin state, such as PAC, μSR, and NMR, are supported. Running time: Varies