First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)

We report results of a detailed first-principles study of physical parameters associated with the structural, electronic, optical and elastic properties of the ternary gallium-arsenides Sr3GaAs3 and Ba3GaAs3. Calculated equilibrium structural parameters are in excellent agreement with the available...

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Vydané v:	Solid state sciences Ročník 114; s. 106563
Hlavní autori:	Khireddine, A., Bouhemadou, A., Alnujaim, S., Guechi, N., Bin-Omran, S., Al-Douri, Y., Khenata, R., Maabed, S., Kushwaha, A.K.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier Masson SAS 01.04.2021
Predmet:	Band structure Elastic parameters First-principles calculations Optical properties Zintl phase First-principles calculations Band structure Elastic parameters Optical properties Zintl phase
ISSN:	1293-2558, 1873-3085
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