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Design of a low band gap oxide ferroelectric: BiTiO
Bo Xu, David J. Singh, Valentino R. Cooper +1
A strategy for obtaining low band gap oxide ferroelectrics based on charge imbalance is described and illustrated by first principles studies of the hypothetical compound BiTi$…
A van der Waals density functional study of adenine on graphite: Single molecular adsorption and overlayer binding
Kristian Berland, Svetla D. Chakarova-Kack, Valentino R. Cooper +2
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohes…
Effect of -site size difference on polar behavior in BiScNbO,(Na, K and Rb): Density functional calculations
S. Takagi, A. Subedi, V. R. Cooper +1
We investigate the effect of -site size differences in the double perovskites BiScO-NbO (Na, K and Rb) using first-principles calculations. We find that the pol…
Polar behavior of double perovskite (Bi,Pb)ZnNbO6 and (Bi,Sr)ZnNbO6: Density functional calculations
S. Takagi, A. Subedi, D. J. Singh +1
The polar behavior of double perovskite (Bi,Pb)ZnNbO and (Bi,Sr)ZnNbO was investigated using first principles density functional calculations within the local density appro…