Theoretical calculations of optical and EPR spectra and their pressure-induced shifts for ruby

The increasing interest in the development of ratiometric optical thermal sensors has led to a wide variety of new systems with promising properties. Among them, singly-doped ratiometric thermometers were recently demonstrated to be particularly reliable. With the aim to discuss the development of an ideal optical thermal sensor, a combined experimental and theoretical insight into the spectroscopy of the Bi2Ga4O9:Cr3+ system is reported showing the importance of an insightful analysis in a wide temperature range. Low-temperature photoluminescence analysis (from 10 K) and the temperature dependence of the lifetime investigation, together with the crystal field analysis and the modeling of the thermal quenching process, allow the estimation of key parameters such as the Debye temperature (cutoff frequency), the Huang–Rhys parameter, and the energy barrier between 2Eg and 4T2g. Additionally, by considering the reliable class of singly-doped ratiometric thermometers based on a couple of excited states obeying the Boltzmann law, the important role played by the absolute sensitivity was discussed and the great potential of Cr3+ singly-activated systems was demonstrated. The results may provide new guidelines for the design of reliable optical thermometers with outstanding and robust performances.

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“… a For comparison, CFPs for some other crystals doped with the Cr 3+ ions are also given. b Reference . c Reference . d Reference . …”

Section: Resultsmentioning

confidence: 99%

Revisiting Cr³⁺-Doped Bi₂Ga₄O₉ Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

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Ueda

Brik

et al. 2018

ACS Appl. Mater. Interfaces

136

104

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“…A better insight into the remaining uncertainties of the HP02Ruby-scale can be obtained in more detail if one considers the physical background for the ruby luminescence line shift. Theoretical descriptions concerning the effect of pressure on the complete electronic structure of Cr 3ϩ in ruby [38][39][40][41] only empirical scaling of the screening and effective charges are used so far but no first principal calculations. In fact, a total of three parameters for the screening and volume dependence of the effective charge and three parameters for the EOS of ruby ͑differing from the experimental EOS 42 ͒ were necessary to obtain a perfect fit 40 with the MX86Ruby-scale.…”

Section: ͑3͒mentioning

confidence: 99%

Refinement of the ruby luminescence pressure scale

Holzapfel

2003

Journal of Applied Physics

104

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A comparison of recent high pressure x-ray diffraction data for diamond and Ta with low pressure ultrasonic data provides a basis for the refinement of the ruby luminescence pressure scale, whereby not only the slope and curvature parameters Aϭ1904 GPa and Bϭ7.665 of the previous scale are changed, but evidence is given for a modified form for the ruby R 1 luminescence line shift under pressure with Aϭ1820 GPa, Bϭ14, and an additional parameter Cϭ7.3. This revised ruby pressure scale resolves to a large extent previous discrepancies between equation of state data derived from x-ray measurements on the basis of the currently used ruby scale, on the one hand, and ultrasonic or theoretical studies, on the other hand.

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“…Because ZnS:Mn 2+ exhibits only five bands, the fitting calculation at normal pressure is rather arbitrary.' 1>8 ' It was pointed out in Refs [14]- [16] that the distinct differences of PS of various levels are immediately determined by their characteristic dependencies on the parameters of interactions and PS of levels can provide important criteria for the correctness of the calculation and assignment of them. In order to reduce the arbitrariness of the fitting and confirm the correction of the assignment, the calculation of PS is quite necessary.…”

Section: Calculation Of Ps Of Energy Spectrummentioning

confidence: 99%

“…In fiefs [15] and [16], by taking into account both the central-field covalency mechanism of electron-cloud expansion and the symmetry-restricted covalency one, the expressions of £ and £' as functions of x were given as…”

Section: Expressions Of B C Dq £> £' S and /Zmentioning

confidence: 99%

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Energy Spectrum and Its Pressure-Induced Shift and g Factor of ZnS:Mn ²⁺

Chen

et al. 2000

Commun. Theor. Phys.

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By using strong-field scheme, the complete d 5 energy matrix with D-n symmetry hits ' been constructed. Then, by dia.gona.liza.tion of this matrix at normal and various pressures, the whole energy spectrum [including the ground-state zero-field-splitting (GSZFS)], its PS and the g factor of the ground state for ZnS:Mn 2+ have uniformly been calculated. According to the eigenfunctions and PS, the new assignments of five absorption bands have been given. The variation of tetragonal field with pressure makes a main contribution to the pressureinduced shift (PS) of GSZFS of ZnS:Mn 2+ , which supports the existence of tetragonal Jahn-Teller distortion in ZnS:Mn 2+ . It is found that when P > 62 kbar, t\{ 3 Ti)e A Ti merges with t^e* 2 T2, which has to be taken into account in the calculation of PS of the fifth band in the range of 1 bar ~ 95 kbar. It is demonstrated that the Mn 2+ ions in ZnS:Mn 2+ have tetrahedral coordination, and the difference between £ and £' caused by the covalency effect is very important for GSZFS. The physical essentials of typical levels, GSZFS and their PS have been revealed. By taking into account the influence of covalency on t2^4A2)e 2 { 3 A2)*A\ and £J}( 2 E)e 2 ( 3 A2) 4 E, the position of the third absorption band at normal pressure has been estimated.

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Theoretical calculations of optical and EPR spectra and their pressure-induced shifts for ruby

Cited by 29 publications

References 36 publications

Revisiting Cr³⁺-Doped Bi₂Ga₄O₉ Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

Revisiting Cr³⁺-Doped Bi₂Ga₄O₉ Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

Refinement of the ruby luminescence pressure scale

Energy Spectrum and Its Pressure-Induced Shift and g Factor of ZnS:Mn ²⁺

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Theoretical calculations of optical and EPR spectra and their pressure-induced shifts for ruby

Cited by 29 publications

References 36 publications

Revisiting Cr3+-Doped Bi2Ga4O9 Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

Revisiting Cr3+-Doped Bi2Ga4O9 Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

Refinement of the ruby luminescence pressure scale

Energy Spectrum and Its Pressure-Induced Shift and g Factor of ZnS:Mn 2+

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Revisiting Cr³⁺-Doped Bi₂Ga₄O₉ Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

Revisiting Cr³⁺-Doped Bi₂Ga₄O₉ Spectroscopy: Crystal Field Effect and Optical Thermometric Behavior of Near-Infrared-Emitting Singly-Activated Phosphors

Energy Spectrum and Its Pressure-Induced Shift and g Factor of ZnS:Mn ²⁺