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Phase stability and electronic structures of stoichiometric tantalum mononitrides

Title
Phase stability and electronic structures of stoichiometric tantalum mononitrides
Authors
Kim T.-E.Han S.Son W.-j.Cho E.Ahn H.-S.Shin S.
Ewha Authors
한승우
Issue Date
2008
Journal Title
Computational Materials Science
ISSN
0927-0256JCR Link
Citation
Computational Materials Science vol. 44, no. 2, pp. 577 - 580
Indexed
SCI; SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
Using the density functional methods, we study electronic and structural properties of stoichiometric phases of tantalum mononitride (TaN). The ε phase is found to be most stable, closely followed by the θ phase. Interestingly, we find that the cubic δ phase of the stoichiometric TaN undergoes a spontaneous distortion into a tetragonal structure. This is attributed to a Jahn-Teller type distortion that lifts degeneracy at the Fermi level. The electronic structures indicate that the largest carrier density is expected for δ-TaN while θ-TaN is close to a quasi-one-dimensional conductor. © 2008 Elsevier B.V. All rights reserved.
DOI
10.1016/j.commatsci.2008.04.017
Appears in Collections:
자연과학대학 > 물리학전공 > Journal papers
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