Effect of the crystal environment on the optical and magnetic properties of Nd 3+ and U 3+ ions

Resultado de la investigación: Article

3 Citas (Scopus)

Resumen

Optical, magnetic properties and the low-energy region of the electronic spectra in the Nd3+ and U3+ fluoride complexes embedded in CaF2 have been analyzed. The effect of the local charge compensation by interstitial F- could be evaluated via the crystal field (CF) distortion with respect to the ideal octahedral environment. All the result were obtained with the help of ab initio wave function calculations including spin-orbit coupling (SO) via the MRCI state interaction of scalar relativistic CAS wave functions. The level of theory employed in this work shows a good correlation between the experimental and calculated spectroscopic properties allowing not only the correct determination of the f→f transitions, but also the f→d transitions in the absorption spectra. An analysis of the ground states and the magnetic behavior is performed using crystal-field (CF) models with parameters extracted from the ab initio calculations. The calculated g-factors are in concordance with the experimental data.

Idioma originalEnglish
Páginas (desde-hasta)35-41
Número de páginas7
PublicaciónPolyhedron
Volumen105
DOI
EstadoPublished - 17 feb 2016

Huella dactilar

Wave functions
Electron transitions
crystal field theory
Magnetic properties
Optical properties
wave functions
Ions
magnetic properties
optical properties
Crystals
Fluorides
electronic spectra
Ground state
crystals
fluorides
Absorption spectra
interstitials
ions
Orbits
scalars

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Citar esto

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title = "Effect of the crystal environment on the optical and magnetic properties of Nd 3+ and U 3+ ions",
abstract = "Optical, magnetic properties and the low-energy region of the electronic spectra in the Nd3+ and U3+ fluoride complexes embedded in CaF2 have been analyzed. The effect of the local charge compensation by interstitial F- could be evaluated via the crystal field (CF) distortion with respect to the ideal octahedral environment. All the result were obtained with the help of ab initio wave function calculations including spin-orbit coupling (SO) via the MRCI state interaction of scalar relativistic CAS wave functions. The level of theory employed in this work shows a good correlation between the experimental and calculated spectroscopic properties allowing not only the correct determination of the f→f transitions, but also the f→d transitions in the absorption spectra. An analysis of the ground states and the magnetic behavior is performed using crystal-field (CF) models with parameters extracted from the ab initio calculations. The calculated g-factors are in concordance with the experimental data.",
keywords = "f elements, Magnetic properties, Spin-orbit",
author = "Day{\'a}n P{\'a}ez-Hern{\'a}ndez",
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journal = "Polyhedron",
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T1 - Effect of the crystal environment on the optical and magnetic properties of Nd 3+ and U 3+ ions

AU - Páez-Hernández, Dayán

PY - 2016/2/17

Y1 - 2016/2/17

N2 - Optical, magnetic properties and the low-energy region of the electronic spectra in the Nd3+ and U3+ fluoride complexes embedded in CaF2 have been analyzed. The effect of the local charge compensation by interstitial F- could be evaluated via the crystal field (CF) distortion with respect to the ideal octahedral environment. All the result were obtained with the help of ab initio wave function calculations including spin-orbit coupling (SO) via the MRCI state interaction of scalar relativistic CAS wave functions. The level of theory employed in this work shows a good correlation between the experimental and calculated spectroscopic properties allowing not only the correct determination of the f→f transitions, but also the f→d transitions in the absorption spectra. An analysis of the ground states and the magnetic behavior is performed using crystal-field (CF) models with parameters extracted from the ab initio calculations. The calculated g-factors are in concordance with the experimental data.

AB - Optical, magnetic properties and the low-energy region of the electronic spectra in the Nd3+ and U3+ fluoride complexes embedded in CaF2 have been analyzed. The effect of the local charge compensation by interstitial F- could be evaluated via the crystal field (CF) distortion with respect to the ideal octahedral environment. All the result were obtained with the help of ab initio wave function calculations including spin-orbit coupling (SO) via the MRCI state interaction of scalar relativistic CAS wave functions. The level of theory employed in this work shows a good correlation between the experimental and calculated spectroscopic properties allowing not only the correct determination of the f→f transitions, but also the f→d transitions in the absorption spectra. An analysis of the ground states and the magnetic behavior is performed using crystal-field (CF) models with parameters extracted from the ab initio calculations. The calculated g-factors are in concordance with the experimental data.

KW - f elements

KW - Magnetic properties

KW - Spin-orbit

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