This title appears in the Scientific Report :
2009
Please use the identifier:
http://hdl.handle.net/2128/11033 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.80.081105 in citations.
Spin and orbital states in La1.5 Sr0.5 CoO4 studied by electronic structure calculations
Spin and orbital states in La1.5 Sr0.5 CoO4 studied by electronic structure calculations
Electronic structure of the layered perovskite La1.5Sr0.5CoO4 with a checkerboard Co2+/Co3+ charge order is studied, using the local-spin-density approximation plus Hubbard U calculations including also the spin-orbit coupling and multiplet effect. Our results show that the Co2+ ion is in a high spi...
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Personal Name(s): | Wu, H. |
---|---|
Burnus, T. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; IFF-1 |
Published in: | Physical Review B Physical review / B, 80 80 (2009 2009) 8 8, S. 081105 081105 |
Imprint: |
College Park, Md.
APS
2009
|
Physical Description: |
081105 |
DOI: |
10.1103/PhysRevB.80.081105 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Physical Review B
80 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.80.081105 in citations.
Electronic structure of the layered perovskite La1.5Sr0.5CoO4 with a checkerboard Co2+/Co3+ charge order is studied, using the local-spin-density approximation plus Hubbard U calculations including also the spin-orbit coupling and multiplet effect. Our results show that the Co2+ ion is in a high spin state (HS, t(2g)(5)e(g)(2)) and Co3+ low spin state (LS, t(2g)(6)). Due to a small Co2+ t(2g) crystal field splitting, the spin-orbit interaction produces an orbital moment of 0.26 mu(B) and accounts for the observed easy in-plane magnetism. Moreover, we find that the Co3+ intermediate spin state (IS, t(2g)(5)e(g)(1)) has a multiplet splitting of several tenths of eV and the lowest-lying one is still higher than the LS ground state by 120 meV, and that the Co3+ HS state (t(2g)(4)e(g)(2)) is more unstable by 310 meV. Either the IS or HS Co3+ ions would give rise to a wrong magnetic order and anisotropy. |