X-ray K-absorption spectra of phosphorus and sulfur in InPS 4 : experiment and theory

Lavrentyev, A.A.; Gabrelian, B.V.; Dubeiko, V. A.; Nikiforov, I. Ya.; Rehr, J. J.

doi:10.1016/s0022-3697(00)00086-x

Cited by 3 publications

(3 citation statements)

References 6 publications

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“…The P K-edge XANES has been widely utilized to speciate P forms in material science (e.g. Najman et al, 2002;Pereira et al, 2007;Lavrentyev et al, 2000), medicine (e.g. Siritapetawee & Pattanasiriwisawa, 2008) and environmental science (e.g.…”

Section: Introductionmentioning

confidence: 99%

Phosphorus L _2,3-edge XANES: overview of reference compounds

et al. 2009

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Synchrotron-based X-ray absorption near-edge structure (XANES) spectroscopy is becoming an increasingly used tool for the element speciation in complex samples. For phosphorus (P) almost all XANES measurements have been carried out at the K-edge. The small number of distinctive features at the P K-edge makes in some cases the identification of different P forms difficult or impossible. As indicated by a few previous studies, the P L(2,3)-edge spectra were richer in spectral features than those of the P K-edge. However, experimentally consistent spectra of a wide range of reference compounds have not been published so far. In this study a library of spectral features is presented for a number of mineral P, organic P and P-bearing minerals for fingerprinting identification. Furthermore, the effect of radiation damage is shown for three compounds and measures are proposed to reduce it. The spectra library provided lays a basis for the identification of individual P forms in samples of unknown composition for a variety of scientific areas.

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Section: Introductionmentioning

confidence: 99%

Phosphorus L _2,3-edge XANES: overview of reference compounds

et al. 2009

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“…Both compounds have indirect wide band gap: 2.535 eV for InPS 4 (M to Γ) and 2.706 eV for AlPS 4 (Y to S). Certainly these values are underestimated compared to the experimental ones, as in the case of InPS 4 which has an experimental gap of 3.44 eV [12]. This is a known failure of DFT attributed to the fact that this theory treats the ground state only and to the discontinuity in the exchangecorrelation potential [16].…”

Section: Electronic Structurementioning

confidence: 95%

“…On the other hand, in 1993, Bolcatto et al [11] used tight-binding method to calculate the electronic structures of the MPS 4 (M = B, Al, Ga, and In) thiophosphate family. In 2000, Lavrentyev et al [12], investigated both experimentally and theoretically X-ray absorption near edge structure (XANES) of K-absorption spectra of P and S atoms in InPS 4 and in 2003 they focused their research on the electronic structure and chemical bonding in InPS 4 compound together with Tl 3 PS 4 and Sn 2 P 2 S 6 [13]. They presented the partial electronic density of states from the experimental measurements using X-ray spectroscopy and theoretical quantum mechanical calculations, using abinitio multiple scattering FEFF8 code.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure, first and second order physical properties of MPS₄: a theoretical study

Dahame

Bentria

Faraoun

et al. 2016

Materials Science-Poland

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We have calculated the electronic structure and physical properties of metal thiophosphate compounds InPS 4 and AlPS 4 by means of pseudopotential density functional theory (DFT) coupled with the modern theory of polarization. The targeted physical properties are first and second order optical properties as well as elastic, piezoelectric and electro-optic coefficients. Furthermore, population analysis is presented in order to evaluate the covalent-ionic character of the constituent bonds.

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Effect of DFT methods on electronic structure and K-absorption spectra of InPS₄: detailed studies of the optical, thermoelectric and elastic properties

Lavrentyev

Gabrelian

et al. 2019

Mater. Res. Express

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X-ray K-absorption spectra of phosphorus and sulfur in InPS 4 : experiment and theory

Cited by 3 publications

References 6 publications

Phosphorus L _2,3-edge XANES: overview of reference compounds

Phosphorus L _2,3-edge XANES: overview of reference compounds

Electronic structure, first and second order physical properties of MPS₄: a theoretical study

Effect of DFT methods on electronic structure and K-absorption spectra of InPS₄: detailed studies of the optical, thermoelectric and elastic properties

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X-ray K-absorption spectra of phosphorus and sulfur in InPS 4 : experiment and theory

Cited by 3 publications

References 6 publications

Phosphorus L 2,3-edge XANES: overview of reference compounds

Phosphorus L 2,3-edge XANES: overview of reference compounds

Electronic structure, first and second order physical properties of MPS4: a theoretical study

Effect of DFT methods on electronic structure and K-absorption spectra of InPS4: detailed studies of the optical, thermoelectric and elastic properties

Contact Info

Product

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Phosphorus L _2,3-edge XANES: overview of reference compounds

Phosphorus L _2,3-edge XANES: overview of reference compounds

Electronic structure, first and second order physical properties of MPS₄: a theoretical study

Effect of DFT methods on electronic structure and K-absorption spectra of InPS₄: detailed studies of the optical, thermoelectric and elastic properties