Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2010-01-04
Print Publication Date2009-12-01
Permanent link to this recordhttp://hdl.handle.net/10754/561610
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AbstractMotivated 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.
SponsorsWe acknowledge fruitful discussions with T. Kopp, F. PATTHEY, M. RACZKOWSKI, and Y. SIDIS. Financial support has been provided by the Deutsche Forschungsgemeinschaft (SFB 484).
JournalEPL (Europhysics Letters)