Ab initio study of the factors affecting the ground state of rare-earth nickelates

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 21, 2012, Pages

  Prosandeev, Sergey ^a   Bellaiche, L ^a   Íñiguez, Jorge ^b  

^a UNIVERSITY OF ARKANSAS   (United States)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863319054     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.214431     Document Type: Article

References (35)

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16. We also found that a rather different solution, metallic and with a large net magnetization, is the predicted ground state of bulk NNO when using U values above 3 eV. Thus, for our chosen value of U = 7 eV, the calculations actually predict a ground state that is in clear disagreement with the experimental observations, and we should deem the present work as restricted to spin configurations that resemble the experimentally observed phases, which have essentially zero remnant magnetization.
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