Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2010-01-04Online Publication Date
2010-01-04Print Publication Date
2009-12-01Permanent link to this record
http://hdl.handle.net/10754/561610
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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.Citation
Schwingenschlögl, U., Schuster, C., & Frésard, R. (2009). Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach. EPL (Europhysics Letters), 88(6), 67008. doi:10.1209/0295-5075/88/67008Sponsors
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).Publisher
IOP PublishingJournal
EPL (Europhysics Letters)ae974a485f413a2113503eed53cd6c53
10.1209/0295-5075/88/67008