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High‐pressure polymorphism in phosphorus nitrides
Author(s) -
Dong Jianjun,
Kinkhabwala A. A.,
McMillan P. F.
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200404937
Subject(s) - nitride , phosphorus , polymorphism (computer science) , high pressure , chemistry , kyanite , andalusite , crystal structure prediction , crystallography , wurtzite crystal structure , mineralogy , crystal structure , materials science , thermodynamics , metallurgy , geochemistry , geology , metamorphic rock , physics , organic chemistry , biochemistry , quartz , layer (electronics) , hexagonal crystal system , genotype , gene
Based on first‐principles density functional calculations, we have investigated the high‐pressure polymorphism of phosphorus nitrides (P 3 N 5 ). In addition to the recently‐determined α and γ phases, our study predicts three new meta‐stable high pressure phases existing in the 5 to 35 GPa range, with structures related to the Al 2 SiO 5 mineral polymorphs sillimanite, andalusite, and kyanite, and a new thermodynamically stable phase with a structure related to V 3 O 5 , that should form above 35.5 GPa. All these phases contain octahedrally coordinated phosphorus. By providing new insights on the different P–N bonding coordination within different pressure ranges and on the structural connection between isoelectronic oxides and nitrides, our predictive theoretical study will serve as a guideline for future experiments to explore synthesis of novel dense main group nitrides under high‐pressure conditions. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)