Nuclear quadrupole interactions in compounds studied by time differential perturbed angular correlations/distributions

Lerf, A.; Butz, T.

doi:10.1007/bf02395636

Cited by 61 publications

(36 citation statements)

References 322 publications

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“…[2,3]) rests on the fact that, due to the conservation of angular momentum, the probability of emission of a photon in a definite direction in a nuclear decay is strictly correlated with the orientation of the nuclear spin. Then, in a radioactive source with the nuclei randomly oriented, it is possible to select a set of nuclei with a particular spin orientation detecting the first radiation ␥1 of a ␥-␥ cascade in a fixed direction k1.…”

Section: Methodsmentioning

confidence: 99%

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Ionic exchange of Hf donor impurities in the wide-gap semiconductor Tm2O3

Muñoz¹,

Darriba²,

Bibiloni³

et al. 2010

Journal of Alloys and Compounds

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Section: Methodsmentioning

confidence: 99%

“…Local properties are also affected by global changes in the system such as variation in the interatomic distances, changes in the mean composition, etc. One way to investigate structural and electronic properties at the atomic scale are hyperfine techniques [2,3]. Nuclear methods and, in particu- * Corresponding author.…”

Section: Introductionmentioning

confidence: 99%

Ionic exchange of Hf donor impurities in the wide-gap semiconductor Tm2O3

Muñoz¹,

Darriba²,

Bibiloni³

et al. 2010

Journal of Alloys and Compounds

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“…Nuclear resonance and spectroscopic techniques, such as nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR), Mössbauer spectroscopy (MS), and time-differential perturbedangular correlations (TDPAC), have been extensively applied to study materials from the point of view of solid state physics, chemistry, and biology, in order to elucidate the microscopic environment of constituent or impurity atoms in solids [3][4][5]. The experimental information can be compared very often with theoretical calculations where the electric quadrupole interactions can be characterized by two hyperfine interaction parameters describing the electric-field gradient (EFG) tensor at a given nuclear site: the asymmetry parameter η = |V 11 − V 22 /V 33 |, with |V 11 | < |V 22 | < |V 33 |, where V ii are the components of the EFG tensor in the axis system where the tensor is diagonal, and V 33 that is the largest component of the EFG tensor and is usually named EFG.…”

Section: Introductionmentioning

confidence: 99%

TDPAC study of Cd-doped SnO

et al. 2007

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The combination of hyperfine techniques and ab initio calculations has been shown to be a powerful tool to unravel structural and electronic characterizations of impurities in solids. A recent example has been the study of Cddoped SnO, where ab initio calculations questioned previous TDPAC assignments of the electric-field gradient (EFG) in 111 In-implanted Sn-O thin films. Here we present new TDPAC experiments at 111 In-difused polycrystalline SnO. A reversible temperature dependence of the EFG was observed in the range 295-900 K. The TDPAC results were compared with theoretical calculations performed with the fullpotential linearized augmented plane wave (FP-LAPW) method, in the framework of the density functional theory. Through the comparison with the theoretical results, E. L. Muñoz (B) · L. A. Errico · M. Rentería E.L. Muñoz et al.we infer that different electronic surroundings around Cd impurities can coexist in the SnO sample.

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“…Nuclear quadrupole interactions (NQIs) in cadmium complexes have been investigated in several experimental studies using the technique of perturbed angular correlation of 7-rays (PAC) [1]. The elements of the electric field gradient (EFG) tensor at the cadmium nucleus can be derived from the experiments, provided that the nuclear quadrupole moment, Q, is known.…”

Section: Introductionmentioning

confidence: 99%

Nuclear Quadrupole Interactions in Cadmium Complexes: Semiempirical and ab initio Calculations

Hemmingsen

Ryde

Bauer³

1999

Zeitschrift Für Naturforschung A

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Semiempirical calculations, based on the so-called angular overlap model, have been compared with ab initio methods (MP2) for the calculation of nuclear quadrupole interactions (NQPs) in cadmium complexes with biologically relevant ligands (H2O, OH -, cysteinate, carboxylate, and imidazole). The assumptions on which the semiempirical model is based have been tested and the comparison indicates that: 1) A change in the Cd-ligand bond length by 0.1 A may change the electric field gradient (EFG) by about 0.2 a. u.. A simple scheme to incorporate such effects in the semiempirical method is suggested.2) The effect of ligand-ligand interactions is up to about 0.2 a. u. for the largest diagonal element of the EFG tensor for the tested complexes, and such effects can significantly influence the so-called asymmetry parameter.3) The position of non-coordinating atoms on the ligands can in some cases (e. g. the hydrogen atoms of water) significantly influence the EFG. The combined effect of non-coordinating atoms and ligand-ligand interactions may cause deviations of up to 0.35 a.u. between ab initio and the semiempirical calculations. 4) In the semiempirical model each ligand is characterised by one parameter, the so-called partial nuclear quadrupole interaction. This parameter has been evaluated by ab initio calculations, and agreement was found within about 0.2 a. u. (« 40 Mrad/s) for all ligands except imidazole. 5) A change in the coordination number from 2 to 6 may change the partial NQI by about 0.3 a. u.

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Nuclear quadrupole interactions in compounds studied by time differential perturbed angular correlations/distributions

Cited by 61 publications

References 322 publications

Ionic exchange of Hf donor impurities in the wide-gap semiconductor Tm2O3

Ionic exchange of Hf donor impurities in the wide-gap semiconductor Tm2O3

TDPAC study of Cd-doped SnO

Nuclear Quadrupole Interactions in Cadmium Complexes: Semiempirical and ab initio Calculations

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