271 citations · 546 across the 4 of their papers we have counts for
6 papers
Theory of PbTiO3, BaTiO3, and SrTiO3 Surfaces
B. Meyer, J. Padilla, David Vanderbilt
First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-termin…
Heterovalent and A-atom effects in A(B'B'')O3 perovskite alloys
L. Bellaiche, J. Padilla, David Vanderbilt
Using first-principles supercell calculations, we have investigated energetic, structural and dielectric properties of three different A(B'B'')O_3 perovskite alloys: Ba(Zn_{1/3}Nb_…
Ferroelectric effects in PZT
L. Bellaiche, J. Padilla, David Vanderbilt
First-principles calculations are performed to investigate alloying and ferroelectric effects in lead zirconate titanate (PZT) with high Ti composition. We find that the main effec…
Ab-initio study of SrTiO3 surfaces
J. Padilla, David Vanderbilt
We present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared wit…
Ab-initio study of BaTiO3 surfaces
J. Padilla, David Vanderbilt
We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated (type I) and TiO2-terminated (typ…
First-principles investigation of 180-degree domain walls in BaTiO_3
J. Padilla, W. Zhong, David Vanderbilt
We present a first-principles study of 180-degree ferroelectric domain walls in tetragonal barium titanate. The theory is based on an effective Hamiltonian that has previously been…