TY - JOUR
T1 - Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach
AU - Schwingenschlögl, Udo
AU - Schuster, Cosima B.
AU - Frésard, Raymond
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: We acknowledge fruitful discussions with T. Kopp, F. PATTHEY, M. RACZKOWSKI, and Y. SIDIS. Financial support has been provided by the Deutsche Forschungsgemeinschaft (SFB 484).
PY - 2010/1/4
Y1 - 2010/1/4
N2 - Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.
AB - Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.
UR - http://hdl.handle.net/10754/561610
UR - https://iopscience.iop.org/article/10.1209/0295-5075/88/67008
UR - http://www.scopus.com/inward/record.url?scp=79051469175&partnerID=8YFLogxK
U2 - 10.1209/0295-5075/88/67008
DO - 10.1209/0295-5075/88/67008
M3 - Article
SN - 0295-5075
VL - 88
SP - 67008
JO - EPL (Europhysics Letters)
JF - EPL (Europhysics Letters)
IS - 6
ER -