Abstract
Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN1-x, 0≤×≤0.25. It is predicted that a mechanism assuming simple distributions of nitrogen vacancies can accurately describe the variation in the experimentally observed lattice parameter with respect to the nitrogen nonstoichiometry. Although the lattice parameter changes are remarkably small across the whole nonstoichiometry range, the variations in the bulk modulus are much greater.
Original language | English |
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Article number | 083502 |
Journal | Journal of Applied Physics |
Volume | 106 |
Issue number | 8 |
DOIs | |
Publication status | Published - 10 Nov 2009 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy