dc.contributor.author |
Moreno-Armenta, MG |
|
dc.contributor.author |
Martínez-Ruiz, A |
|
dc.contributor.author |
Takeuchi, N |
|
dc.date.accessioned |
2011-01-22T10:26:41Z |
|
dc.date.available |
2011-01-22T10:26:41Z |
|
dc.date.issued |
2004 |
|
dc.identifier.issn |
1293-2558 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/2444 |
|
dc.description.abstract |
We have studied the structural and electronic properties of bulk copper nitride by performing first principles total energy calculations using the full-potential linearized augmented plane wave (FP-LAPW) method. In our study we have considered two types of cells: the ideal cubic anti-ReO3 structure corresponding to Cu3N, and a unit cell with an extra Cu atom at the center of the cube. In the first case, our calculated lattice parameter a = 3.82 Angstrom is in excellent agreement with the experimental value a = 3.807 Angstrom. The structure is semiconductor with a small indirect band-gap. The increasing of the lattice parameter results in larger band-gaps. An addition of an extra Cu atom at the center of the cell results in a slightly larger lattice parameter a = 3.88 Angstrom, and the structure becomes fully metallic. Our calculated value is similar to the experimental lattice parameter corresponding to a metallic copper nitride film. (C) 2003 Elsevier SAS. All rights reserved. |
en_US |
dc.language.iso |
en |
en_US |
dc.title |
Ab initio total energy calculations of copper nitride: the effect of lattice parameters and Cu content in the electronic properties |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
1845 |
|
dc.identifier.doi |
10.1016/j.solidstatesciences.2003.10.014 |
|
dc.source.novolpages |
6(1):9-14 |
|
dc.subject.wos |
Chemistry, Inorganic & Nuclear |
|
dc.subject.wos |
Chemistry, Physical |
|
dc.subject.wos |
Physics, Condensed Matter |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.subject.keywords |
nitrides |
|
dc.subject.keywords |
copper |
|
dc.subject.keywords |
transition metal nitrides |
|
dc.subject.keywords |
ab initio |
|
dc.subject.keywords |
semiconductor |
|
dc.relation.journal |
Solid State Sciences |
|