CaSnN2 in the Pna21 structure has a direct bandgap of 2.59 eV at Gamma, corresponding to 478 nm blue light emission, with analyzed valence band symmetries, effective masses, and excitonic effects.
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DFPT calculations yield zone-center vibrational modes with symmetries, full phonon dispersions, piezoelectric tensors, and elastic compliance tensors for Mg-Si-N2, Mg-Ge-N2, and Mg-Sn-N2.
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Electronic band structure and exciton properties of $Pna2_1$ CaSnN$_2$
CaSnN2 in the Pna21 structure has a direct bandgap of 2.59 eV at Gamma, corresponding to 478 nm blue light emission, with analyzed valence band symmetries, effective masses, and excitonic effects.
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First-principles study of infrared, Raman, piezoelectric and elastic properties of Mg-IV-N\textsubscript{2} (IV = Ge, Si, Sn)
DFPT calculations yield zone-center vibrational modes with symmetries, full phonon dispersions, piezoelectric tensors, and elastic compliance tensors for Mg-Si-N2, Mg-Ge-N2, and Mg-Sn-N2.