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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Bibliographic Details

Published in:	Solid state sciences Vol. 128; p. 106893
Main Authors:	Khireddine, A., Bouhemadou, A., Maabed, S., Bin-Omran, S., Khenata, R., Al-Douri, Y.
Format:	Journal Article
Language:	English
Published:	Elsevier Masson SAS 01.06.2022
Subjects:	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
Online Access:	Get full text
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