First principles study of the electronic structure and magnetism of oxygen-deficient anatase TiO 2 (0 0 1) surface

Applied Surface Science

Volumn 292, Issue , 2014, Pages 475-479

  Wang, Min ^a   Feng, Min ^a   Zuo, Xu ^a  

^a NANKAI UNIVERSITY   (China)

Author keywords

First principles; Magnetism; Oxygen vacancy; Surface

Indexed keywords

BINARY ALLOYS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; FERROMAGNETISM; IONS; MAGNETIC COUPLINGS; MAGNETIC MOMENTS; MAGNETISM; SEMICONDUCTOR DOPING; SPIN POLARIZATION; SURFACES; TITANIUM DIOXIDE; VACANCIES;

ANATASE TIO2 FILMS; FERROMAGNETIC STATE; FIRST PRINCIPLES; FIRST-PRINCIPLES STUDY; FORMATION ENERGIES; OXYGEN DEFICIENT; SURFACE OXYGEN VACANCIES; SURFACE VACANCIES; ANATASE TIO2;

OXYGEN VACANCIES;

EID: 84893712554     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.11.165     Document Type: Article

References (23)

1. M. Venkatesan, C.B. Fitzgerald, and J.M.D. Coey Thin films: unexpected magnetism in a dielectric oxide Nature 430 2004 630
2. 2 Phys. Rev. Lett. 94 2005 217205
3. 2-δ films J. Phys.: Condens. Matter 18 2006 L355 L361
4. 2 thin films Phys. Rev. B 77 2008 033205
5. N.H. Hong, J. Sakai, and V. Brizé Observation of ferromagnetism at room temperature in ZnO thin films J. Phys.:Condens. Matter 19 2007 036219
6. N.H. Hong, J. Sakai, N. Poirot, and V. Brizé Room-temperature ferromagnetism observed in undoped semiconducting and insulating oxide thin films Phys. Rev. B 73 2006 132404
7. 2 Phys. Status Solidi RRL 2 2008 25 27
8. 2 Phys. Rev. B 79 2009 092411
9. 2-δ J. Appl. Phys. 103 2008 07B911
10. 2-x Phys. Status Solidi RRL 3 2009 148 150
11. 3 and yttria-stabilized zirconia substrates by electron beam evaporation Thin Solid Films 515 2007 3439 3447
12. 2 Surf. Sci. 490 2001 116 124
13. 3 (0 0 1) Thin Solid Films 418 2002 197 210
14. 3 (0 0 1) interface Surf. Sci. 603 2009 771 780
15. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 1996 11169 11186
16. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
17. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA + U study Phys. Rev. B 57 1998 1505 1509
18. 2 Phys. Rev. B 78 2008 241201
19. 2 (1 1 0) surface J. Solid State Chem. 184 2011 1148 1152
20. 2 (1 0 1) and (0 0 1) single crystals Phys. Rev. B 67 2003 035110
21. 2 single-crystal surfaces using resonant photoemission and X-ray absorption spectroscopy Phys. Rev. B 75 2007 035105
22. 4 : evidence of a helical dimerization pattern Phys. Rev. Lett. 92 2004 056402
23. 3 : a cluster LDA + DMFT approach Phys. Rev. Lett. 93 2004 086401