Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563223 | Computational Materials Science | 2008 | 4 Pages |
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.
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Tae-Eun Kim, Seungwu Han, Won-joon Son, Eunae Cho, Hyo-Shin Ahn, Seokmin Shin,