Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2

We report and discuss the results of a detailed first-principles calculations of the structural, elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc diphosphide Ba2ZnP2. The calculated structural parameters using the GGA-PBEsol functional are in excellent...

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Vydané v:	Solid state sciences Ročník 128; s. 106893
Hlavní autori:	Khireddine, A., Bouhemadou, A., Maabed, S., Bin-Omran, S., Khenata, R., Al-Douri, Y.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier Masson SAS 01.06.2022
Predmet:	Elastic constants Electronic structure First-principles calculations Optoelectronic properties Thermoelectric coefficients Zintl phases First-principles calculations Electronic structure Elastic constants Optoelectronic properties Thermoelectric coefficients Zintl phases
ISSN:	1293-2558, 1873-3085
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