Electronic structure of the alkaline-earth silicon nitrides M₂Si₅N₈(M = Ca and Sr) obtained from first-principles calculations and optical reflectance spectra

Abstract

Electronic structure of the alkaline-earth silicon nitrides M2Si5N8 (M = Ca and Sr) obtained from first-principles calculations and optical reflectance spectra Fang, C.M; Hintzen, H.T.; de With, G.; de Groot, R.A. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum.

Temperature‐Dependent Emission Spectra of Ca2Si5N8:Eu2+, Tm3+ Phosphor and its Afterglow Properties

“…The valence band is dominated by N 2 p hybridized with the s , p states of the Ca and Si. The bottom of the conduction band consists of the N 3 s characters hybridized with s orbital of Ca . Remaining excitation bands are ascribed to the 4 f 7 →4 f 6 5 d 1 transition in the Eu 2+ ion …”

“…The bottom of the conduction band consists of the N 3s characters hybridized with s orbital of Ca. 16 Remaining excitation bands are ascribed to the 4f 7 ?4f 6 5d 1 transition in the Eu 2+ ion. 5 First, the emission spectra (a), (b), (c), (d), and (e) exhibit strong orange emission bands in the wavelength range of 500-700 nm centered at about 582 nm that originates from the allowed 4f 6 5d 1 ?…”

HP‐Ca2Si5N8—A New High‐Pressure Nitridosilicate: Synthesis, Structure, Luminescence, and DFT Calculations

“…The layers in monoclinic Ca [28] values with MAPLE [29,30] Figure 6 shows that the high-pressure phase has a narrower emission band (full width at half maximum, FWHM = 97 nm) compared to the monoclinic ambient-pressure phase (FWHM = 111 nm). [38] and HP-Ca 2 Si 5 N 8 within the local density approximation (LDA) and general gradient approximation (GGA) shows the trends of slightly under-and overestimating cell parameters and accordingly the cell volumes typical for such compounds. Nevertheless, the calculated unit cell parameters and equilibrium volumes are in good accordance with experimental values.…”

Nitridosilicates and Oxonitridosilicates: From Ceramic Materials to Structural and Functional Diversity

“…[67,209] Recently, growing interest in first-principles electronic structure calculations of nitridosilicates has emerged. [210][211][212] In particular, band-gap and bonding-character calculations are important to gain more knowledge about electronic transitions. However, band structure calculations appear to be very complex; for example, the band gap of Ba 3 Si 6 O 12 N 2 was computed to be 4.63 eV, [209] whereas recent investigations calculated a band gap of 6.93 eV using the mBJ-GGA potential.…”