Antiferromagnetic and structural transitions in the superoxide KO 2 from first principles: A 2p -electron system with spin-orbital-lattice coupling

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 10, 2010, Pages

  Kim, Minjae ^a   Kim, Beom Hyun ^a   Choi, Hong Chul ^a   Min, B I ^a  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954949821     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.100409     Document Type: Article

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20. We have checked that electronic structures are consistent for U values of 4 - 8eV.
21. Since the triclinic deformation is very small for [R1] and [R2], we assumed the tetragonal structure in the band calculations. See Ref..
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