Ab initio calculations of non-stoichiometric copper nitride, pure and with palladium

Journal of Alloys and Compounds

Volumn 509, Issue 5, 2011, Pages 1471-1476

  Moreno Armenta, Maria G ^a   Soto, Gerardo ^a   Takeuchi, Noboru ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Computer simulations; Copper nitrides; Nitrides materials; Semiconductors; Vacancy formation

Indexed keywords

A-PLANE; AB INITIO CALCULATIONS; ATOMIC POSITIONS; COPPER ATOMS; COPPER NITRIDE; COPPER SITES; FIRST-PRINCIPLES CALCULATION; PD ATOMS; PERIODIC DENSITY FUNCTIONAL THEORY; SEMICONDUCTORS; SUB-LATTICES; SYMMETRY-CELL; ULTRASOFT PSEUDOPOTENTIALS; VACANCY FORMATION;

ATOMS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; NITRIDES; PALLADIUM; VACANCIES;

COPPER;

EID: 78651352360     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2010.09.192     Document Type: Article

References (16)

1. T. Nosaka, M. Yoshitake, A. Okamoto, S. Ogawa, and Y. Nakayama Appl. Surf. Sci. 169-170 2001 358
2. X.Y. Fan, Z.G. Wu, G.A. Zhang, C. Li, B.S. Geng, H.J. Li, and P.X. Yan J. Alloys Compd. 440 2007 254
3. A. Modin, K.O. Kvashnina, S.M. Butorin, L. Werme, J. Nordgren, S. Arapan, R. Ahuja, A. Fallberg, and M. Ottosson J. Phys.: Condens. Matter 20 2008 235212
4. J.F. Pierson Vacuum 66 2002 59
5. A.I. Gusev Phys. Status Solidi (b) 163 1991 17
6. M.G. Moreno-Armenta, and G. Soto Solid State Sci. 10 2008 573
7. S. Baroni, A. delCorso, S. deGironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, et al., (http://www.democritos.it).
8. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
9. K. Laasonen, A. Pasquarello, R. Car, Ch. Lee, and D. Vanderbilt Phys. Rev. B 47 1993 10142
10. We used the pseudopotentials Cu.pbe-n-van-ak.UPF, n-pbe.van, and Pd.pbe-rrkjus.UPF from http://www.quantum-espresso.org.
11. C. Navío, M.J. Capitán, J. Álvarez, F. Yndurain, and R. Miranda Phys. Rev. B 76 2007 085105
12. C. Stampft, and A.J. Freeman Phys. Rev. B 67 2003 64108
13. H.W. Hugosson, P. Korzhavyi, U. Jansson, B. Johansson, and O. Eriksson Phys. Rev. B 63 2001 165116
14. M.G. Moreno-Armenta, W. Lopez, and N. Takeuchi Solid State Sci. 9 2007 166
15. M.G. Moreno-Armenta, A. Martinez, and N. Takeuchi Solid State Sci. 6 2003 9
16. A. Ji, Ch. Li, and Z. Cao Appl. Phys. Lett. 89 2006 252120