Abstract
We report on a first-principles study of Sr2CoO2Cl2 which contains CoO2 square planes separated by SrCl layers.Our results reveal that its striking behavior relies on the occupation of the 3d d xz /d yz orbitals of high-spin Co. Such an electronic state avoids Jahn–Teller effects, which cause electrostatic and hybridization effects. Therefore, it is easier to distinguish the shift of orbital arrangement with the variation of the Co-Cl distance and the Co-O distance.
Similar content being viewed by others
References
C.S. Knee and M.T. Weller, J. Solid State Chem. 168, 1 (2002)
L.L. Miller, X.L. Wang, S.X. Wang, C. Stassis, D.C. Johnston, J. Faber, and C.K. Loong, Phys. Rev. B 41, 1921 (1990)
M.A. Korotin and V.I. Anisimov, Mater. Lett. 10, 28 (1990)
C.S. Knee and M.T. Weller, Phys. Rev. B 70, 144406 (2004)
G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996)
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993)
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994)
G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996)
G. Kresse and D. Joubert, Phys. Rev. B 9, 1758 (1999)
P.E. Blochl, Phys. Rev. B 50, 17953 (1994)
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
H. Ding, A.V. Virkar, M. Liu, and F. Liu, Phys. Chem. Chem. Phys. 15, 489 (2013)
L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B 73, 195107 (2006)
P. E. Bl\(\ddot{o}\)chl, O. Jepsen, and O.K. Andersen, Phys. Rev. B 49, 16223 (1994)
M. Chandrima, S.F. Randy, O. Satoshi, L. Ho, Nyung, and A.R. Fernando. J. Phys. Condens. Matter 26, 036004 (2014)
G. Hong, W. Yingfen, M. Hejie, L. Xin, Z. Zhenjie, and X. Wenhui, EPL (Europhysics Letters) 110, 37006 (2015)
G. Hong, L. Xin, Z. Zhenjie, and X. Wenhui, J. Phys. D Appl. Phys. 49, 055303 (2016)
Acknowledgements
This work is supported by the National Natural Science Foundation of China (Nos. 51302085, 11574084, 51572086).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Gui, H., Li, X., Lv, W. et al. Structural and Electronic Properties of Sr2CoO2Cl2 . J. Electron. Mater. 45, 4843–4846 (2016). https://doi.org/10.1007/s11664-016-4707-y
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-016-4707-y