Stable and metastable structures of the multiphase tantalum nitride system

C. Stampfl, Arthur J Freeman

Research output: Contribution to journalArticle

79 Citations (Scopus)

Abstract

Despite its growing technological importance and potential, the tantalum nitride system is suprisingly still relatively unexplored. Using density functional theory and the all-electron total energy full-potential linearized augmented plane-wave method, we investigate the relative stability of a host of structural phases and their associated electronic properties. Through consideration of the effect of the environment via the individual atom chemical potentials, a phase diagram is obtained. Our calculations indicate that there are three stable phases Ta 5N 6, Ta 2N, and Ta 3N 5-the rest being metastable. The close energies of many structures explains the complexity of this nitride materials system and why the observed structural phases depend very sensitively upon experimental synthesis and growth conditions.

Original languageEnglish
Article number024111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number2
DOIs
Publication statusPublished - Jan 2005

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tantalum nitrides
Tantalum
Nitrides
Chemical potential
Electronic properties
Phase diagrams
Density functional theory
Atoms
nitrides
Electrons
plane waves
phase diagrams
density functional theory
energy
synthesis
electronics
atoms
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Stable and metastable structures of the multiphase tantalum nitride system. / Stampfl, C.; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 71, No. 2, 024111, 01.2005.

Research output: Contribution to journalArticle

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