Direct first principles calculations of d → d excitation energies in pure and hole-doped Sr2CuO2Cl2

Journal of Physics Condensed Matter

Volumn 20, Issue 1, 2008, Pages

  Middlemiss, Derek S ^a,b   MacKrodt, William C ^a  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

^b UNIVERSITY OF GLASGOW   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETIC MATERIALS; CHARGE TRANSFER; COPPER OXIDES; EIGENVALUES AND EIGENFUNCTIONS; GROUND STATE; NUMERICAL METHODS; RAMAN SCATTERING; STRONTIUM COMPOUNDS;

CHARGE TRANSFER EXCITATIONS; CORRELATION ENERGIES; SUBSTANTIAL REDUCTIONS; X-RAY RAMAN SPECTRA;

EXCITATION ENERGY;

EID: 37249029231     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/20/01/015207     Document Type: Article

References (28)

1. Perkins J D, Graybeal J M, Kasatner M A, Birgenau R J, Falck J P and Greven M 1993 Phys. Rev. Lett. 71 1621
2. Kuiper P, Guo J-H, Sthe C, Duda L-C, Norgren J, Pothuizen J J M, de Groot F M F and Sawatzky G A 1998 Phys. Rev. Lett. 80 5204
3. Noguera C and Mackrodt W C 2000 J. Phys.: Condens. Matter 12 2163
4. Mackrodt W C and Noguera C 2000 Surf. Sci. 457 L386
5. Saunders V R, Dovesi R, Roetti C, Caus M, Harrison N M, Orlando R and Zicovich-Wilson C M 1998 CRYSTAL 98 User's Manual (University of Torino)
6. Mackrodt W C and Gotsis H J 2000 Phys. Rev. B 62 10728
7. Middlemiss D S and Mackrodt W C 2006 Mol. Phys. 103 2513
8. Freitag A, Staemmler V, Cappus D, Ventrice C A, Al Shamery K, Kuhlenbeck H and Freund H-J 1993 Chem. Phys. Lett. 210 10
9. de Graaf C, Broer R and Nieuwpoort W C 1996 Chem. Phys. 208 35
10. Geleijins M, de Graaf C, Broer R and Nieuwpoort W C 1999 Surf. Sci. 421 106
11. von Grande B and Müller-Buscgbaum Hk 1975 Z. Anorg. Allg. Chem. 417 68
12. Vaknin D, Sinha S K, Stassis C, Miller L L and Johnson D C 1990 Phys. Rev. B 41 1926
13. Korotin M and Asinimov V I 1990 Mater. Lett. 10 28
14. Novikov D L, Freeman A J and Jorgensen J D 1995 Phys. Rev. B 51 6675
15. de Moreira I P R and Dovesi R 2003 Phys. Rev. B 67 134513
16. Zaanen J, Sawatzky G A and Allen J W 1984 Phys. Rev. Lett. 55 418
17. Towler M D, Allan N L, Harrison N M, Saunders V R, Mackrodt W C and Apr E 1994 Phys. Rev. B 50 5041
18. Tanaka S and Kotani A 1993 J. Phys. Soc. Japan 62 464
19. de Graaf C and Broer R 2000 Phys. Rev. B 62 702
20. Maiti K, Sarma D D, Mizokawa T and Fujimori A 1998 Phys. Rev. B 57 1572
21. Becke A D 1993 J. Chem. Phys. 98 5648
22. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
23. Ashcroft N W and Mermin N D 1976 Solid State Phys. (New York: Harcourt Brace)
24. de Moreira I P R, Illas F and Martin R L 2002 Phys. Rev. B 65 155102
25. Mackrodt W C and Williamson E-A 1997 J. Phys.: Condens. Matter 9 6591
26. Mackrodt W C and Williamson E-A 1998 Phil. Mag. B 77 1077
27. Mackrodt W C, Harrison N M, Saunders V R, Allan N L and Towler M D 1996 Chem. Phys. Lett. 250 66
28. Choi H S, Lee Y S, Noh T W, Choi E J, Bang Y and Kim Y J 1999 Phys. Rev. B 60 4646