Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study

Superdense Hexagonal BP and AlP with Quartz Topology: Crystal Chemistry and DFT Study

The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra and characterized by quartz-derived (<b>qtz</b>) topology, were predicted from crystal chemistry and first principles as potential high-pressure phases. From full geometry structure relaxa...

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Bibliographic Details
Main Authors:	Vladimir L. Solozhenko, Samir F. Matar
Format:	Article
Language:	English
Published:	MDPI AG 2023-11-01
Series:	Crystals
Subjects:	BP AlP topology DFT elastic constants equation-of-state
Online Access:	https://www.mdpi.com/2073-4352/13/12/1622

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