Substrate coherency driven octahedral rotations in perovskite oxide films

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 11, 2010, Pages

  Rondinelli, James M ^a,b   Spaldin, Nicola A ^a  

^a University of California   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957558623     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.113402     Document Type: Article

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30. We note that there is an overestimate in our LDA calculation of the bulk rotation angle of θ = 5.7 ° compared to the experimental value of θ = 2.1 ° (Ref.). Previous work indicates that working at the experimental volume does not dramatically improve the calculated value since the inconsistency originates from quantum point fluctuations that are not captured by the exchange-correlation functionals available to DFT (Ref.).
31. - tilt pattern (Ref.).
32. + tilt pattern combines with a long-range ordering of Jahn-Teller distortions, in preference to the breathing distortion (Ref.).