Bound excitons in time-dependent density-functional theory: Optical and energy-loss spectra

Physical Review Letters

Volumn 91, Issue 25, 2003, Pages

  Marini, Andrea ^a   Del Sole, Rodolfo ^b   Rubio, Angel ^a  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b UNIVERSITY OF ROME TOR VERGATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRIC INSULATORS; ELECTRON ENERGY LOSS SPECTROSCOPY; ENERGY DISSIPATION; GROUND STATE; HAMILTONIANS; LIGHT ABSORPTION; LIGHT POLARIZATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR MATERIALS; SPECTRUM ANALYSIS;

BETHE-SALPETER EQUATION (BSE); QUASIPARTICLES (QP); TIME DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT);

EXCITONS;

EID: 0942288739     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.91.256402     Document Type: Article

References (28)

1. For a review, see G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).10.1103/RevModPhys.74.601
2. S. Albrecht, L. Reining, R.D. Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998); 10.1103/PhysRevLett.80.4510
3. L.X. Benedict, E.L. Shirley, and R.B. Bohn, Phys. Rev. Lett. 80, 4514 (1998); 10.1103/PhysRevLett.80.4514
4. M. Rohlfing and S.G. Louie, Phys. Rev. Lett. 81, 2312 (1998); 10.1103/PhysRevLett.81.2312
5. M. RohlfingS.G. LouiePhys. Rev. B 62, 4927 (2000).10.1103/PhysRevB.62.4927
6. W. Kohn, Rev. Mod. Phys. 71, 1253 (1999).10.1103/RevModPhys.71.1253
7. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984); 10.1103/PhysRevLett.52.997
8. E.K.U. Gross, J. Dobson, and M. Petersilka, in Density Functional Theory (Springer, New York, 1996).
9. J.P. Perdew and M. Levy, Phys. Rev. Lett. 51, 1884 (1983).10.1103/PhysRevLett.51.1884
10. P.L. de Boeij et al, F. KootstraJ.A. BergerR. van LeeuwenJ.G. Snijders, J. Chem. Phys.JCPSA6 115, 1995 (2001).10.1063/1.1385370
11. Y.H. Kim and A. Görling, Phys. Rev. Lett. 89, 096402 (2002); 10.1103/PhysRevLett.89.096402
12. Y.H. KimA. GörlingPhys. Rev. B 66, 035114 (2002).10.1103/PhysRevB.66.035114
13. L. Reining, V. Olevano, A. Rubio, and G. Onida, Phys. Rev. Lett. 88, 066404 (2002).10.1103/PhysRevLett.88.066404
14. R.D. Sole, G. Adragna, V. Olevano, and L. Reining, Phys. Rev. B 67, 045207 (2003).10.1103/PhysRevB.67.045207
15. G. Adragna, R. Del Sole, and A. Marini, Phys. Rev. B 68, 165108 (2003); 10.1103/PhysRevB.68.165108
16. I.V. Tokatly, R. Stubner, and O. Pankratov, Phys. Rev. B 65, 113107 (2002).10.1103/PhysRevB.65.113107
17. F. Sottile, V. Olevano, and L. Reining, Phys. Rev. Lett. 91, 056402 (2003).10.1103/PhysRevLett.91.056402
18. For a review, see F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998).10.1088/0034-4885/61/3/002
19. DFT calculations are performed in the LDA [J.P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981)] using a plane-wave basis 10.1103/PhysRevB.23.5048
20. and norm-conserving pseudopotentials [N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991)]. 10.1103/PhysRevB.43.1993
21. QP corrections are included to reproduce the calculated (Formula presented) gaps: 10.1�eV for (Formula presented)
22. and 5.6�eV for diamond [M.S. Hybertsen and S.G. Louie, Phys. Rev. B 34, 5390 (1986)]. The calculated RPA dielectric constants are 2.40, 2.01, and 5.42 for (Formula presented), LiF, and diamond, respectively.10.1103/PhysRevB.34.5390
23. E.K. Chang, M. Rohlfing, and S.G. Louie, Phys. Rev. Lett. 85, 2613 (2000).10.1103/PhysRevLett.85.2613
24. L.X. Benedict, E.L. Shirley, and R.B. Bohn, Phys. Rev. Lett. 80, 4514 (1998); 10.1103/PhysRevLett.80.4514
25. M. Rohlfing and S.G. Louie, Phys. Rev. Lett. 81, 2312 (1998); 10.1103/PhysRevLett.81.2312
26. B. Arnaud and M. Alouani, Phys. Rev. B 63, 085208 (2001).10.1103/PhysRevB.63.085208
27. Experimental absorption spectra are extracted from H.R. Philipp and E.A. Taft, Phys. Rev. 136, A1445 (1964) for diamond, 10.1103/PhysRev.136.A1445
28. H.R. Philipp, Solid State Commun.SSCOA4 4, 73 (1966) for (Formula presented), 10.1016/0038-1098(66)90109-8