Post density functional theoretical studies of highly polar semiconductive Pb(Ti1xNix)O3xsolid solutions: Effects of cation arrangement on band gap

Gaoyang Gou1, Joseph W. Bennett2, Hiroyuki Takenaka1, Andrew M. Rappe1
1The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323, USA.
2Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA,

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