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Phase stabilities at a glance: Stability diagrams of nickel dipnictides

URN to cite this document:
urn:nbn:de:bvb:355-epub-296098
Bachhuber, Frederik ; Rothballer, Jan ; Söhnel, Th. ; Weihrich, Richard
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Date of publication of this fulltext: 20 Mar 2014 10:24


Abstract

In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides Ni Pn 2 (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the ...

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