Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides

Physical Review Letters

Volumn 104, Issue 13, 2010, Pages

  Vidal, Julien ^a,b,c   Trani, Fabio ^c,d,f   Bruneval, Fabien ^c,e   Marques, Miguel A L ^c,d   Botti, Silvana ^b,c,d  

^a 6 quai Watier   (France)

^b LABORATOIRE DES SOLIDES IRRADIÉS   (France)

^c European Theoretical Spectroscopy Facility ETSF   (France)

^d UNIVERSITÉ LYON 1   (France)

^e SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

^f SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; ENERGY GAP;

HYBRID FUNCTIONALS; INDIRECT TRANSITION; LATTICE POLARIZATION; LOW ENERGY STRUCTURES; OPTICAL EXPERIMENTS; QUASIPARTICLE BAND STRUCTURES; THEORETICAL APPROACH; TRANSPARENT CONDUCTIVE OXIDES;

COPPER COMPOUNDS;

EID: 77950192122     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.104.136401     Document Type: Article

References (47)

1. S. Nakamura, M. Senoh, and N. Iwasa, Jpn. J. Appl. Phys. JAPNDE 0021-4922 31, L139 (1992); 10.1143/JJAP.31.L139
2. J. Neugebauer and C.G. Van de Walle, Phys. Rev. Lett. 75, 4452 (1995). PRLTAO 0031-9007 10.1103/PhysRevLett.75.4452
3. F. Benko and F. Koffyberg, J. Phys. Chem. Solids 45, 57 (1984); JPCSAW 0022-3697 10.1016/0022-3697(84)90101-X
4. H. Kawazoe, Nature (London) 389, 939 (1997). NATUAS 0028-0836 10.1038/40087
5. K. Ueda, J. Appl. Phys. 89, 1790 (2001). JAPIAU 0021-8979 10.1063/1.1337587
6. H. Yanagi, Appl. Phys. Lett. 78, 1583 (2001). APPLAB 0003-6951 10.1063/1.1355673
7. H. Yanagi, J. Appl. Phys. 88, 4159 (2000). JAPIAU 0021-8979 10.1063/1.1308103
8. C. Ong and H. Gong, Thin Solid Films 445, 299 (2003); THSFAP 0040-6090 10.1016/S0040-6090(03)01175-1
9. T. Dittrich, Appl. Phys. Lett. 85, 742 (2004); APPLAB 0003-6951 10.1063/1.1776611
10. E. Alkoy and P. Kelly, Vacuum 79, 221 (2005); VACUAV 0042-207X 10.1016/j.vacuum.2005.03.011
11. A. Banerjee, R. Maity, and K. Chattopadhyay, Mater. Lett. MLETDJ 0167-577X 58, 10 (2004); 10.1016/S0167-577X(03)00395-1
12. A. Banerjee and K. Chattopadhyay, J. Appl. Phys. 97, 084308 (2005); JAPIAU 0021-8979 10.1063/1.1866485
13. A. Banerjee, Physica (Amsterdam) 370B, 264 (2005); PHYBE3 0921-4526 10.1016/j.physb.2005.09.022
14. R.-S. Yu, Appl. Phys. Lett. 90, 191117 (2007). APPLAB 0003-6951 10.1063/1.2679233
15. S. Gilliland, Phys. Status Solidi (b) PSSBBD 0370-1972 244, 309 (2007). 10.1002/pssb.200672505
16. J. Pellicer-Porres, Appl. Phys. Lett. 88, 181904 (2006). APPLAB 0003-6951 10.1063/1.2200398
17. C.W. Teplin, Appl. Phys. Lett. 85, 3789 (2004). APPLAB 0003-6951 10.1063/1.1808498
18. M. Sasaki and M. Shimode, J. Phys. Chem. Solids 64, 1675 (2003). JPCSAW 0022-3697 10.1016/S0022-3697(03)00071-4
19. F. Bruneval, Phys. Rev. Lett. 97, 267601 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.267601
20. J. Vidal, Phys. Rev. Lett. PRLTAO 0031-9007 104, 056401 (2010). 10.1103/PhysRevLett.104.056401
21. E.N. Brothers, J. Chem. Phys. 129, 011102 (2008). JCPSA6 0021-9606 10.1063/1.2955460
22. J. Paier, M. Marsman, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 78, 121201(R) (2008). 10.1103/PhysRevB.78.121201
23. J. Hafner, J. Comput. Chem. JCCHDD 0192-8651 29, 2044 (2008). 10.1002/jcc.21057
24. L. Hedin, Phys. Rev. PHRVAO 0031-899X 139, A796 (1965). 10.1103/PhysRev.139.A796
25. W.G. Aulbur, L. Jönsson, and J.W. Wilkins, in Solid State Physics, edited by, H. Ehrenreich, and, F. Spaepen, (Academic, New York, 2000), Vol. 54, p. 1.
26. M. Gatti, Phys. Rev. Lett. 99, 266402 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.266402
27. S.V. Faleev, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. 93, 126406 (2004); PRLTAO 0031-9007 10.1103/PhysRevLett.93.126406
28. M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. 96, 226402 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.96.226402
29. F. Bruneval, N. Vast, and L. Reining, Phys. Rev. B PRBMDO 1098-0121 74, 045102 (2006). 10.1103/PhysRevB.74.045102
30. R. Laskowski, Phys. Rev. B PRBMDO 1098-0121 79, 165209 (2009). 10.1103/PhysRevB.79.165209
31. P. Stephens, J. Phys. Chem. 98, 11623 (1994). JPCHAX 0022-3654 10.1021/j100096a001
32. J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003); JCPSA6 0021-9606 10.1063/1.1564060
33. J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). JCPSA6 0021-9606 10.1063/1.2204597
34. B.J. Ingram, Phys. Rev. B PRBMDO 1098-0121 64, 155114 (2001); 10.1103/PhysRevB.64.155114
35. L. Shi, Z. Fang, and J. Li, J. Appl. Phys. 104, 073527 (2008). JAPIAU 0021-8979 10.1063/1.2991157
36. X. Nie, S. Wei, and S. Zhang, Phys. Rev. Lett. 88, 066405 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.88.066405
37. J. Robertson, Thin Solid Films 411, 96 (2002). THSFAP 0040-6090 10.1016/S0040-6090(02)00195-5
38. M.N. Huda, Phys. Rev. B PRBMDO 1098-0121 80, 035205 (2009). 10.1103/PhysRevB.80.035205
39. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
40. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 54, 11169 (1996). 10.1103/PhysRevB.54.11169
41. X. Gonze, Z. Kristallogr. 220, 558 (2005). ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066
42. F. Bruneval and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 78, 085125 (2008). 10.1103/PhysRevB.78.085125
43. W.B. Fowler, Phys. Rev. 151, 657 (1966); PHRVAO 0031-899X 10.1103/PhysRev.151.657
44. A.B. Kunz, Phys. Rev. B PRBMDO 1098-0121 6, 606 (1972). 10.1103/PhysRevB.6.606
45. J. Pellicer-Porres, A. Segura, and D. Kim, Semicond. Sci. Technol. 24, 015002 (2009). SSTEET 0268-1242 10.1088/0268-1242/24/1/015002
46. F. Bechstedt, Phys. Rev. B PRBMDO 1098-0121 72, 245114 (2005). 10.1103/PhysRevB.72.245114
47. I. Hamada and H. Katayama-Yoshida, Physica (Amsterdam) 376B-377B, 808 (2006). PHYBE3 0921-4526 10.1016/j.physb.2005.12.202