Zhang-Rice physics and anomalous copper states in A-site ordered perovskites

Scientific Reports

Volumn 3, Issue , 2013, Pages

  Meyers, D ^a   Mukherjee, Swarnakamal ^b   Cheng, J G ^c,d,e   Middey, S ^a   Zhou, J S ^c   Goodenough, J B ^c   Gray, B A ^a   Freeland, J W ^f   Saha Dasgupta, T ^b   Chakhalian, J ^a,g  

^a UNIVERSITY OF ARKANSAS   (United States)

^b S N BOSE NATIONAL CENTRE FOR BASIC SCIENCES   (India)

^c The University of Texas at Austin   (United States)

^d UNIVERSITY OF TOKYO   (Japan)

^e INSTITUTE OF PHYSICS   (China)

^f ARGONNE NATIONAL LABORATORY   (United States)

^g NANYANG TECHNOLOGICAL UNIVERSITY   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84878714024     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep01834     Document Type: Article

References (43)

1. Zaanen, J., Sawatzky, G. A. & Allen, J. W. Band gaps and electronic structure of transition-metal compounds. Phys. Rev. Lett. 55, 418 (1985).
2. Plakida, Nikolay. High-Temperature Cuprate Superconductors. Berlin: Springer-Verlag, 2010.
3. Chakhalian, J. et al. Orbital Reconstruction and covalent bonding at an oxide interface. Science 318, 1114-1117 (2007). (Pubitemid 350139186)
4. Chakhalian, J. et al. Magnetism at the interface between ferromagnetic and superconducting oxides. Nat. Phys. 2, 244-8 (2006). (Pubitemid 43553644)
5. Karpinen, M & Yamauchi, H. The doping routes and distribution of holes in layered cuprates: a novel bond-valence approach. Phil. Mag. B 79, 2, 343-66 (1999).
6. Nücker, N., Fink, J., Fuggle, J. C., Durham, P. J. & Temmerman, W. M. Evidence for holes on oxygen sites in the high Tc superconductors La22xSrxCuO4 and YBa2Cu3O72c. Phys. Rev. B 37, 10 (1988).
7. Nücker, N. et al. Site-specific and doping-dependent electronic structure of YBa2Cu3Ox probed by O1s and Cu 2p x-ray-absorption spectroscopy. Phys. Rev. B 51, 13 (1995).
8. Kuiper, P. et al. X-ray absorption study of the O 2p hole concentration dependence on O stoichiometry in YBa2Cu3Ox. Phys. Rev. B 38, 10 (1988).
9. Zhang, F. C. & Rice, T. M. Effective hamiltonian for the superconducting Cu oxides. Phys. Rev. B 37, 3759-3761 (1988).
10. Xiang, H. P., Liu, X. J., Meng, J. & Wu, Z. J. Structural stability and magnetic coupling in CaCu3Co4O12 from first principles. J. Phys. : Condens Matter 21, 045501 (2009).
11. Shimakawa, Y. A-site-ordered perovskites with intriguing physical properties. Inorg. Chem 47, 8562-70 (2008).
12. Alippi, P. & Fiorentini, V. Magnetism and unusual Cu valency in quadruple perovskites. Eur, Phys. J. B. 85, 82 (2012).
13. Tran, T. T., Takubo, K., Mizokawa, T., Kobayashi, W. & Terasaki, I. Electronic structure of CaCu3Ru4O12 studied by x-ray photoemission spectroscopy. Phys. Rev. B 73, 193105 (2006).
14. Shiraki, H., Saito, T., Azuma, M. & Shimakawa, Y. Metallic behavior n A-siteordered perovskites ACu3V4O12 with A 5 Na1, Ca21, and Y31. J. Phys. Soc. Jpn. 77, 6 (2008).
15. Mukherjee, S., Sarkar, S. & Saha-Dasgupta, T. First Principles study of CaCu3B4O12 (B5Co, Rh, Ir). J. Mater. Sci. 47, 7660-4 (2012).
16. Long, Y. W. et al. Temperature-induced A-B intersite charge transfer in a A-siteordered LaCu3Fe4O12 perovskite. Nature 458, 60 (2009).
17. McGuinness, C. et al. X-ray spectroscopic study of the electronic structure of the high-dielectric-constant material CaCu3Ti4O12. Phys. Rev. B 71, 19511 (2005).
18. Lin, Y., Chen, Y. B., Garret, T., Liu, S. W. & Chen, C. L. Epitaxial growth of dielectric CaCu3Ti4O12 thin films on (001) LaAlO3 by pulsed laser deposition. Appl. Phys. Lett. 81, 631-3 (2002).
19. Yamada, I. et al. A perovskite containing quadrivalent iron as a chargedisproportionated ferrimagnet. Angew. Chem. Int. Ed 47, 7032-5 (2008).
20. Prodi, A. et al. Charge, orbital and spin ordering phenomena in the mixed valence manganite (NaMn31 3)(Mn31 2Mn41 2)O12. Nat. Mater. 3, 48-52 (2004).
21. Tanaka, S., Shimazui, N., Takatsu, H., Yonezawa, S. & Maeno, Y. Heavy-Mass Behavior of Ordered Perovskites ACu3Ru4O12 (A5Na, Ca, La). J. Phys. Soc. Jpn. 78, 024706 (2009).
22. Hollmann, N. et al. Correlation effects in CaCu3Ru4O12 arXiv: 1211. 2984v1.
23. Mizokawa, T. et al. Metallic versus insulating behavior in the A-site ordered perovskite oxides ACu3Co4O12 (A5Ca and Y) controlled by Mott and Zhang-Rice physics. Phys. Rev. B 80, 125105 (2009).
24. Subramanian, M. A., Marshall, W. J., Calvarese, T. G. & Sleight, A. W. Valence degeneracy in CaCu3Cr4O12. J. Phys. and Chem. Solids 64, 1569-71 (2003).
25. Chen, C. T. et al. Electronic States in La22xSrxCuO41d probed by soft-x-ray absorption. Phys. Rev. Lett. 66, 1 (1991).
26. Grioni, M. et al. Studies of copper valence states with Cu L3 x-ray absorption spectroscopy. Phys. Rev. B 39, 3 (1989).
27. Bianconi, A. et al. Linearly polarized Cu L3-edge x-ray-absorption near-edge structure of Bi2CaSr2Cu2O8. Phys. Rev. B 44, 18 (1991).
28. Mizokawa, T., Fujimori, A., Namatame, H., Takeda, Y. & Takano, M. Electronic structure of tetragonal LaCuO3 studied by photoemission and x-ray-absorption spectroscopy. Phys. Rev. B 57, 16 (1998).
29. Sarangi, R. et al. X-ray absorption edge spectroscopy and computational studies on LCuO2 species. J. Am. Chem. Soc. 128, 8286-96 (2006).
30. LeBoeuf, D. et al. Electron pockets in the Fermi surface of hole-doped high-Tc superconductors. Nature 450, 533-6 (2007).
31. Ando, Y., Komiya, S., Segawa, K., Ono, S. & Kurita, Y. Electronic phase diagram of high-Tc cuprate superconductors from a mapping of the in-plane resistivity curvature. Phys. Rev. Lett. 93, 267001 (2004).
32. Sarma, D. D. et al. Electronic structure of high-Tc superconductors from soft-xray absorption. Phys. Rev. B 37, 16 (1988).
33. Debkov, Y. S. et al. Correlations in the electronic structure of half-metallic ferromagnetic CrO2 films: An x-ray absorption and resonant photoemission spectroscopy study. Phys. Rev. B 72, 060401(R) (2005).
34. Medling, S. et al. Evolution of magnetic oxygen states in Sr-doped LaCoO3. Phys. Rev. Lett. 109, 157204 (2012).
35. Cheng, J.-G., Zhou, J.-S. & Goodenough, J. B. Evolution of ferromagnetism in orthorhombic perovskites Sr12xPbxRuO3. Phys. Rev. B 81, 134412 (2010).
36. Zhou, J.-S., Archibald, W. & Goodenough, J. B. Approach to Curie-Weiss paramagnetism in the metallic perovskites La12xNdxCuO3. Phys. Rev. B 61, 3196-3199 (2000).
37. Gray, B. A. et al. arXiv:1301. 3736.
38. Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).
39. P. Perdew, J., Burke, K. & Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 (1996).
40. Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA 1 U study. Phys. Rev. B 57, 1505 (1998).
41. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
42. Andersen, O. K. & Saha-Dasgupta, T. Muffin-tin orbitals of arbitrary order. Phys. Rev. B 62, R16219 (2000).
43. Andersen, O. K. & Jepsen, O. Explicit, First-Principles Tight-Binding Theory. Phys. Rev. Lett. 53, 2571 (1984).