458 citations · 1.7k across the 11 of their papers we have counts for
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Ab initio calculations of BaTiO3 and PbTiO3 (001) and (011) surface structure
R. I. Eglitis, David Vanderbilt
We present and discuss the results of calculations of surface relaxations and rumplings for the (001) and (011) surfaces of BaTiO3 and PbTiO3, using a hybrid B3PW description of ex…
Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics
Ho Nyung Lee, Serge M. Nakhmanson, Matthew F. Chisholm +3
A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is re…
Theoretical phase diagram of ultrathin films of incipient ferroelectrics
A. R. Akbarzadeh, L. Bellaiche, Jorge Íñiguez +1
We have used a first-principles-based scheme to compute the temperature-versus-misfit strain ``Pertsev'' phase diagram of ultrathin films of {\sl incipient} ferroelectric KTaO.…