387403 Prediction of Phase Stability and Transition Pressures in BO2 (B = Ti, V, Ru, Ir) Polymorphs Using DFT+U and Self-Consistent Linear Response Theory

Monday, November 17, 2014: 8:30 AM
307 (Hilton Atlanta)
Matthew Curnan, Materials Science & Engineering, Carnegie Mellon University, Pittsburgh, PA and John R. Kitchin, Carnegie Mellon


Extended Abstract: File Not Uploaded
See more of this Session: Applications of DFT+X in Catalysis
See more of this Group/Topical: Catalysis and Reaction Engineering Division