Calculation of phonon sidebands in emission spectra of V<sup>2+</sup>and Ni<sup>2+</sup>in MgO

Sangster, M J L; McCombie, Charles

doi:10.1088/0022-3719/3/7/007

Cited by 36 publications

(8 citation statements)

References 14 publications

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“…This interaction does not split the levels 2 E and 4 A 2 , rather it takes them both into fourfold degenerate states with double-valued octahedral representation D 3/2 ¼ G 8 + . As for the nature of the emission, the no-phonon line is magnetic dipole in character and the vibronic sidebands are electric dipole in character [2].…”

Section: Advantages Of Mgo:v 2+mentioning

confidence: 99%

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Vibrationally assisted transitions and phonon spectra in crystalline solids

Wall

Bartolo

Collins

et al. 2009

Journal of Luminescence

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Section: Advantages Of Mgo:v 2+mentioning

confidence: 99%

“…The shift of the vibronic spectrum with respect to the frequency distribution was investigated by Sangster and McCombie [2]. They did not attempt to calculate from first principle either the exact electron-vibrational mode interaction or the effect of the perturbation on the lattice modes.…”

Section: The Vibronic Spectrum Of Mgo:v 2+mentioning

confidence: 99%

Vibrationally assisted transitions and phonon spectra in crystalline solids

Wall

Bartolo

Collins

et al. 2009

Journal of Luminescence

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“…These are obtained using the methods outlined in w 2, taking into account the added vibronic degeneracy arising from the coupling of degenerate vibrations (tl, or t2u) and using the intensity mechanism outlined just above. Sugano [19] and Sangster and McCombie [20] have treated this problem in some detail. Specific applications to the present case (vibronic U'-+U' transitions) are summarized in Appendix A.…”

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confidence: 99%

“…4A2e+--+2Eg VIBRONIC SIDEBANDS Electric dipole transitions in U'(4A2o)~--~U'(2Eg) are both parity and spin-forbidden. Intensity mechanisms have been discussed for the corresponding transitions in Cr 3+ and V ~+ systems[16,19,20]. The simplest mechanism, treated in detail in Appendix A, assumes that an allowed 4T2~ , charge-transfer state to energies above 30 000 cm -1 is mixed into the 4T2g(t2g2eg ) manifold byHerzberg-Teller mixing.…”

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confidence: 99%

Magnetic circularly polarized emission and magnetic circular dichroism of resolved vibronic lines in Cs₂GeF₆: Mn⁴⁺

Yeakel¹,

Schwartz²,

Brittain³

et al. 1976

Molecular Physics

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Magnetic circularly polarized emission (M.C.P.E.) and magnetic circular dichroism (M.C.D.) techniques have been used to study at low temperatures resolved vibronic lines of the ~A,g~-*2Eg transition in octahedral Mn4+(3d 3) in the cubic host C%GeF6. Measurements have been made with applied magnetic field (and light propagation) along the [001 ] (F-Mn-F bond) and[111] directions. Though the Zeeman energy patterns are isotropic, the intensity patterns are not, and U'(Fa) eigenvectors for arbitrary field orientation have been derived. These have been used to calculate Zeeman intensity patterns for the [001 ] and [111 ] crystallographic directions, and the observed intensity variations with orientation are found to provide useful information about intensity mechanisms. In the case of the magnetic dipole origin, the intensity patterns as a function of orientation can be well accounted for by a first-order mechanism which, however, does not predict the small positive M.C.D. observed at the zero-field energy in the [111] orientation. A detailed analysis of this feature and previously measured energy spacings suggest that gaa(Mn 4+) should have a value of ~ 360 cm -1 rather than the value 240 cm -1 usually assumed. Electric dipole vibronic sidebands have been observed corresponding to vo(t~u), vr v3(tlu), v4(tlu) + vs(t2a) and v~(eg) + v6(tau). Using a U' ~U' vibronic intensity mechanism with spinorbit mixing (Appendix A), the M.C.P.E. and total emission patterns for the first two of these regions can be quite well accounted for quantitatively. The corresponding M.C.D. in both cases, while in qualitative agreement with the M.C.P.E., shows much more complicated splitting patterns which are not explicable in terms of a simple k=0 model. The other three vibronic regions can be accounted for qualitatively. In Appendix B a formula is derived which explicitly relates the M.C.P.E. of a vibronic emission line to its M.C.D. absorption counterpart.

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“…Theoretical models based on empirical data exist as well. 5,[14][15][16] Consequently, many of the features of the ground and excited local electronic states associated to the Ni 2ϩ impurity, which substitutes a Mg 2ϩ cation, are known.…”

Section: Introductionmentioning

confidence: 99%

Ab initio model potential calculations on the electronic spectrum of Ni2+-doped MgO including correlation, spin–orbit and embedding effects

Llusar

Casarrubios

Barandiarán

et al. 1996

The Journal of Chemical Physics

142

109

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An ab initio theoretical study of the optical absorption spectrum of Ni 2ϩ -doped MgO has been conducted by means of calculations in a MgO-embedded ͑NiO 6 ) 10Ϫ cluster. The calculations include long-and short-range embedding effects of electrostatic and quantum nature brought about by the MgO crystalline lattice, as well as electron correlation and spin-orbit effects within the ͑NiO 6 ) 10Ϫ cluster. The spin-orbit calculations have been performed using the spin-orbit-CI WB-AIMP method ͓Chem. Phys. Lett. 147, 597 ͑1988͒; J. Chem. Phys. 102, 8078 ͑1995͔͒ which has been recently proposed and is applied here for the first time to the field of impurities in crystals. The WB-AIMP method is extended in order to handle correlation effects which, being necessary to produce accurate energy differences between spin-free states, are not needed for the proper calculation of spin-orbit couplings. The extension of the WB-AIMP method, which is also aimed at keeping the size of the spin-orbit-CI within reasonable limits, is based on the use of spin-free-state shifting operators. It is shown that the unreasonable spin-orbit splittings obtained for MgO:Ni 2ϩ in spin-orbit-CI calculations correlating only 8 electrons become correct when the proposed extension is applied, so that the same CI space is used but energy corrections due to correlating up to 26 electrons are included. The results of the ligand field spectrum of MgO:Ni 2ϩ show good overall agreement with the experimental measurements and a reassignment of the observed E g (b 3 T 1g ) excited state is proposed and discussed.

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Calculation of phonon sidebands in emission spectra of V²⁺and Ni²⁺in MgO

Cited by 36 publications

References 14 publications

Vibrationally assisted transitions and phonon spectra in crystalline solids

Vibrationally assisted transitions and phonon spectra in crystalline solids

Magnetic circularly polarized emission and magnetic circular dichroism of resolved vibronic lines in Cs₂GeF₆: Mn⁴⁺

Ab initio model potential calculations on the electronic spectrum of Ni2+-doped MgO including correlation, spin–orbit and embedding effects

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Calculation of phonon sidebands in emission spectra of V2+and Ni2+in MgO

Cited by 36 publications

References 14 publications

Vibrationally assisted transitions and phonon spectra in crystalline solids

Vibrationally assisted transitions and phonon spectra in crystalline solids

Magnetic circularly polarized emission and magnetic circular dichroism of resolved vibronic lines in Cs2GeF6: Mn4+

Ab initio model potential calculations on the electronic spectrum of Ni2+-doped MgO including correlation, spin–orbit and embedding effects

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Calculation of phonon sidebands in emission spectra of V²⁺and Ni²⁺in MgO

Magnetic circularly polarized emission and magnetic circular dichroism of resolved vibronic lines in Cs₂GeF₆: Mn⁴⁺