First principle study on C, N doped Ti 3O 5

Rengong Jingti Xuebao/Journal of Synthetic Crystals

Volumn 41, Issue 2, 2012, Pages 376-380

  Liu, Rui ^a   Shang, Jia Xiang ^a  

^a BEIHANG UNIVERSITY   (China)

Author keywords

Electronic structure; Element doped; Ti 3O 5

Indexed keywords

C-ELEMENT; ELECTRONIC DIFFERENCES; ELEMENT DOPED; FIRST PRINCIPLE METHOD; FIRST-PRINCIPLE STUDY; METAL PROPERTIES; N-DOPED; QUASI-HARMONIC DEBYE MODEL;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE;

ENERGY GAP;

EID: 84862260070     PISSN: 1000985X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (13)

1. Ovshinsky S R. Reversible electrical switching phenomena in disordered structures [J]. Physical Review Letters, 1968, 21(20): 1450.
2. Wuttig M, Yamada N. Phase-change materials for rewriteable data storage [J]. Nature Materials, 2007, 6(11): 824-832.
3. Welnic W, Botti S, Reining L, et al. Origin of the optical contrast in phase-change materials [J]. Physical Review Letters, 2007, 98(23): 236403.
4. Ohkoshi S, Tsunobuchi Y. Synthesis of a metal oxide with a room-temperature photoreversible phase transition [J]. Nature Chemistry, 2010, 2: 539-545.
5. Feng X Y, Wang P J, Zhang C W, et al. First-principle study on optical properties of ZnO doped with in [J]. Journal of Synthetic Crystals, 2011, 40(2): 517(in Chinese).
6. 2 [J]. Applied Physics Letters, 2005, 87: 011904.
7. Kresse G, Furthmuller J. From ultrasoft pseudopotentials to the projector augmented-wave method [J]. Physical Review B, 1999, 59(3): 1758-1775.
8. Bl?chl P E. Projector augmented-wave method [J]. Physical Review B, 1994, 50(24): 17953-17979.
9. Kresse G, Hafner J. Norm-conserving and Ultrasoft Pseudopotentials for First-row and Transition Elements [J]. Journal of Physics: Condensed Matter, 1994, 6(40): 8245-8258.
10. Perdew J P, Zunger A. Self-interaction correction to density-functional approximations for many-electron systems [J]. Physical Review B, 1981, 23(10): 5048-5079.
11. Anisimov V, Aryasetiawan F, Lichtenstein A I. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method [J]. Journal of Physics: Condensed Matter, 1997, 9: 767-808.
12. 3 [J]. Journal of Molecular Structure: Theochem., 1996, 368: 245-255.
13. Wang Y L, Wang X L, Liang W H, et al. First-principles study of electronic structure and optical properties for Er-doped silicon nanoparticles [J]. Journal of Synthetic Crystals, 2011, 40(6): 1617(in Chinese).