First-principle studies of the ternary palladates CaPd3O4 and SrPd3O4

Ternary palladates CaPd 3 O 4 and SrPd 3 O 4 have been studied theoretically using density functional theory approach. The calculated structural properties are consistent with the experimental findings. Mechanical properties show that these compounds are elastically stable, anisotropic and ductile i...

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Veröffentlicht in:	Bulletin of materials science 2016-12, Vol.39 (7), p.1861-1870
Hauptverfasser:	KHAN, AMIN, ALI, ZAHID, KHAN, IMAD, ASADABADI, SAEID JALALI, AHMAD, IFTIKHAR
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Chemistry and Materials Science Crystal structure Density functional theory Electronic properties Energy Energy gap Engineering First principles Materials Science Mathematical analysis Mechanical properties Optical activity Thermoelectric materials
Online-Zugang:	Volltext
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