Crystal Fields for Transition-Metal Ions in Laser Host Materials

Morrison, Clyde A.

doi:10.1007/978-3-642-95686-7

Cited by 128 publications

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“…where From the free-ion parameters B 0 ≈ 1160 cm −1 and C 0 ≈ 4303 cm −1 for Mn 4+ [20], we obtain the covalency factor f ≈ (B/B 0 + C/C 0 )/2 ≈ 0.754 for the [MnF 3 O 3 F' 3 ] 8− cluster. Then the orbital reduction factor k, the spin-orbit coupling coefficient ζ and the dipole hyperfine structure parameter P can be expressed as…”

Section: Calculationsmentioning

confidence: 87%

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Theoretical Investigations of the Local Structure and the EPR Parameters of Mn⁴⁺ in LiF:U:Mn Crystal

Wei

Dong

2003

Zeitschrift Für Naturforschung A

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The local structure and the EPR parameters (zero-field splitting D, g factors g and g ⊥ and hyperfine structure constants A and A ⊥ ) of Mn 4+ in LiF:U:Mn crystal have theoretically been investigated by using the perturbation formulas of the EPR parameters for a 3d 3 ion in trigonally distorted octahedra. In this trigonal Mn 4+ center, three U 6+ ions locate on (1,1,0), (1,0,1) and (0,1,1) sites, each surrounded by six O 2− ions. Thus, the studied system is characterized as the Mn 4+ associated with one host F − triangle, one O 2− triangle and an additional equivalent F' − triangle containing the three U 6+ ions, i.e. an [MnF 3 O 3 F' 3 ] 8− cluster. The central Mn 4+ impurity is found to shift towards the oxygen triangle along the C 3 (or [111]) axis by an amount ∆Z (≈ 0.29Å) due to the strong electrostatic attraction between the Mn 4+ and the oxygen triangle (and also the additional equivalent F' − triangle), which increases the trigonal distortion of the Mn 4+ center considerably. The calculated EPR parameters based on the above displacement ∆Z agree reasonably with the observed values.

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Section: Calculationsmentioning

confidence: 87%

“…where ζ 0 d ≈ 405 cm −1 [20] and P 0 ≈ 235 × 10 −4 cm −1 [21] are the corresponding free-ion values.…”

Section: Calculationsmentioning

confidence: 99%

Theoretical Investigations of the Local Structure and the EPR Parameters of Mn⁴⁺ in LiF:U:Mn Crystal

Wei

Dong

2003

Zeitschrift Für Naturforschung A

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“…2+ ions at octahedral and lower symmetry sites, depending on the crystal-field (CF) strength [14][15][16], three routes exists, which yield the possible energy level schemes with the ground state corresponding to nominal "spin" S = 1 systems [9]. Note that properly ligand field (LF) is not an alternative name of crystal field (CF), since the latter is a purely ionic account, whereas in the former case covalency effects are included.…”

Section: For Fementioning

confidence: 99%

Conversions of the Second-Rank Zero Field Splitting Parameters Measured Assuming the Fictitious Spin S'=1 to those for the Effective Spin S̃=2

Kozanecki

Rudowicz

2017

Acta Phys. Pol. A

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We investigate feasibility of comparison between the zero field splitting parameters obtained experimentally based on the spin Hamiltonian with the fictitious spin S = 1 and those with the effective spinS = 2. The former zero field splitting parameters have recently been measured for Fe 2+ ions in forsterite Mg2SiO4, whereas the latter zero field splitting parameters are available in literature, e.g. for Fe 2+ and Cr 2+ (S = 2) ions. It turns out that no unique direct comparison is feasible and hence appropriate conversion relations need to be derived. Methodology for such conversions is outlined. Various combinations of the possible energy level schemes for the spinS = 2 and S = 1 are briefly described. Illustrative preliminary results concerning appropriate conversions of the second-rank zero field splitting parameters measured by high-frequency EMR for Fe 2+ in natural and synthetic forsterite are presented. Detailed results and full analysis will be given elsewhere.

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“…It is found that the g-shift ∆g i (= g i − g e , where i = || and ⊥ and g e = 2.0023 is the spin-only value) for the Mn 4+ center is slightly negative and the absolute value |∆g i | of the Mn 4+ center is smaller than that of the Cr 3+ center [2,3]. In general, the slightly negative ∆g i arises from two causes: (i) the large contribution to the g factor due to the spin-orbit (SO) coupling parameter of the ligand via covalence effect in the case of a ligand having a large SO coupling parameter (where a two-SO-parameter model including both the SO coupling parameter of 3d n ion and that of ligand should be used [4,5]) and (ii) the large contribution to the g factor from the charge transfer (CT) mechanism in the case of the central 3d n ion having high valence state and hence low CT energy level [6] (thus, the influence of the CT excited state on the g factors of the ground state cannot be neglected and so both crystal field (CF) and CT mechanisms should be considered [7,8] [10]), the second cause may be important. In order to confirm the above opinion and to study the relative importance of the CT mechanism not only for the g factors, but also for zero-field splitting D and the change of the relative importance of these with the valence state of 3d 3 ions, in this paper we establish the complete high-order perturbation formulas including both CF and CT mechanisms for the EPR parameters of 3d 3 ions in tetragonal octahedral clusters.…”

Section: Introductionmentioning

confidence: 99%

Investigations of EPR parameters for Cr³⁺ and Mn⁴⁺ ions in anatase (TiO₂) crystals

Feng

Zheng

2007

Physica Status Solidi (b)

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The electron paramagnetic resonance (EPR) parameters (g factors g || and g ⊥ and zero-field splitting D) of 3d 3 ions Cr 3+ and Mn 4+ at the tetragonal substitutional site of anatase (TiO 2 ) crystals are calculated from the complete high-order perturbation formulas based on the cluster approach. These formulas involve not only the widely used crystal field (CF) mechanism, but also the charge transfer (CT) mechanism (which is neglected in the CF theory). The calculated results are in agreement with the observed values. It is found that the relative importance of the CT mechanism for EPR parameters increases with increasing valence state of the 3d 3 ion. So, in the case of 3d 3 ions having high valence state (e.g. Mn 4+ ion), a reasonable explanation of EPR parameters should take both CF and CT mechanisms into account.

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Crystal Fields for Transition-Metal Ions in Laser Host Materials

Cited by 128 publications

References 0 publications

Theoretical Investigations of the Local Structure and the EPR Parameters of Mn⁴⁺ in LiF:U:Mn Crystal

Theoretical Investigations of the Local Structure and the EPR Parameters of Mn⁴⁺ in LiF:U:Mn Crystal

Conversions of the Second-Rank Zero Field Splitting Parameters Measured Assuming the Fictitious Spin S'=1 to those for the Effective Spin S̃=2

Investigations of EPR parameters for Cr³⁺ and Mn⁴⁺ ions in anatase (TiO₂) crystals

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Crystal Fields for Transition-Metal Ions in Laser Host Materials

Cited by 128 publications

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Theoretical Investigations of the Local Structure and the EPR Parameters of Mn4+ in LiF:U:Mn Crystal

Theoretical Investigations of the Local Structure and the EPR Parameters of Mn4+ in LiF:U:Mn Crystal

Conversions of the Second-Rank Zero Field Splitting Parameters Measured Assuming the Fictitious Spin S'=1 to those for the Effective Spin S̃=2

Investigations of EPR parameters for Cr3+ and Mn4+ ions in anatase (TiO2) crystals

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Theoretical Investigations of the Local Structure and the EPR Parameters of Mn⁴⁺ in LiF:U:Mn Crystal

Theoretical Investigations of the Local Structure and the EPR Parameters of Mn⁴⁺ in LiF:U:Mn Crystal

Investigations of EPR parameters for Cr³⁺ and Mn⁴⁺ ions in anatase (TiO₂) crystals