Optical properties of α-ZnAl2S4:Cr single crystals

Broussell, I.; Fortin, E.; Kulyuk, L.; Попов, С. М.; Anedda, Alberto; Corpino, Riccardo

doi:10.1063/1.368057

Cited by 29 publications

(14 citation statements)

References 13 publications

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“…The Monkhorst-Pack scheme k-points grid sampling was set at 5×5×5 for the Brillouin zone. The plane-wave basis set energy cutoff was set at 310 eV for ZnAl 2 noticeable that the Zn 3d states in ZnGa 2 O 4 are spread over a wider region (almost 6 eV), whereas in ZnAl 2 S 4 the Zn 3d states are localized in vicinity of -7 eV, at the very bottom of the valence band.…”

Section: Crystal Structure and Computational Detailsmentioning

confidence: 99%

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First-principles calculations of electronic, optical and elastic properties of ZnAl2S4 and ZnGa2O4

Brik

2010

Journal of Physics and Chemistry of Solids

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The optimized crystal structures, band structures, partial and total densities of states (DOS), dielectric functions, refractive indexes and elastic constants for ZnAl 2 S 4 and ZnGa 2 O 4 were calculated using the CASTEP module of Materials Studio package. Pressure effects were modeled by performing these calculations for different values of external hydrostatic pressure up to 50 GPa. Obtained dependencies of the unit cell volume on pressure were fitted by the Murnaghan equation of state, and the relative changes of different chemical bond lengths were approximated by quadratic functions of pressure. Variations of applied pressure were shown to produce considerable re-distribution of the electron densities around ions in both crystals, which is evidenced in different trends for the effective Mulliken charges of the constituting ions and changes of contour plots of the charge densities. The longitudinal and transverse sound velocities and Debye temperatures for both compounds were also estimated using the calculated elastic constants.Key words: A. inorganic compounds; C. Ab initio calculations; D. electronic structure; IntroductionA large group of compounds with spinel structure are generally described by the AB 2 X 4 formula (where A and B are di-and trivalent cations, respectively, and X is a divalent anion). There are two types of cation sites in the spinel structure: tetrahedral for A species and octahedral for B species.Compounds from this family usually have wide band gaps, which can be attractive for various optical applications [1]. Wide band gap also makes these compounds suitable for doping with different impurities to get luminescence in particular spectral region. Optical properties of several impurity ions in these compounds were studied previously, e.g. (X=Al, Ga, In) were calculated from first principles in Ref. [11].In spite of considerable efforts on both experimental and theoretical studies of these compounds, previously reported results for the calculated properties of the bulk materials are somewhat different (comparison between the previous and present calculations will be given below). Besides, it turned out that ab initio calculations of the optical properties and careful studies of the pressure effects on the interionic distances and electron density distribution around ions in these compounds (especially ZnAl 2 S 4 ) are lacking, to the best of the author's knowledge. So, this was one of motivations for the present study, which reports the results of first-principles calculations of a wide range of physical influence of the applied pressure on the charge density distributions, Mulliken charges, and chemical bond orders was considered.The paper is structured as follows: in the next section the crystal structure of the considered crystals and the computational details will be described briefly, then the calculated results will be presented and compared with available experimental data and results of other calculations. The paper will be concluded with a short summary. Crystal str...

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Section: Crystal Structure and Computational Detailsmentioning

confidence: 99%

“…Optical properties of several impurity ions in these compounds were studied previously, e.g. Cr 3+ in ZnAl 2 S 4 [2][3][4][5][6][7], Fe in ZnGa 2 O 4 [8]; Mn in ZnGa 2 O 4 [9]; optical properties of ZnGa 2 O 4 nanoparticles were reported in Ref. [10].…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of electronic, optical and elastic properties of ZnAl2S4 and ZnGa2O4

Brik

2010

Journal of Physics and Chemistry of Solids

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“…1, both the V 3+ emission around 0.9eV and Cr 3+ emission around 1.6eV have the same spectral position and shape, as was previously reported for each of them separately, in Refs. [10] and [4], respectively. However, there is an additional broad band centered at 1.9eV, which is due to the optical transitions of Cr 2+ ions, as we prove below.…”

Section: Resultsmentioning

confidence: 98%

“…The spectroscopic properties of ZnAl 2 S 4 :Cr 3+ were studied in Ref. [10], which showed that the emission around 1.6eV is due to the spin allowed 4 T 2g -4 A 2g transition of Cr 3+ ions in the octahedral coordination. The configurational coordination diagram (CCD) was constructed using the results of the absorption and PL spectra at different temperatures and different excitation intensities.…”

Section: Resultsmentioning

confidence: 99%

On the excitation spectra of Cr3+/Cr2+ and V3+ co-doped ZnAl2S4 single crystals

Anghel

Brik

et al. 2015

Journal of Luminescence

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“…For the first time optical properties of a-ZnAl 2 S 4 crystals activated with a transition metal impurity (chromium) were studied in [3]. It was shown that Cr 3 þ ions, being located in the octahedral coordination of sulphur, exhibit a strong broad band emission in the near infrared spectral region (0.7-0.9 mm) at temperatures that exceed 500 K [4]. Spectroscopic investigations of a-ZnAl 2 S 4 doped with titanium were carried out in [5].…”

Section: Introductionmentioning

confidence: 99%