229 citations · 694 across the 6 of their papers we have counts for
6 papers
Coexistence of antiferrodistortive and ferroelectric distortions at the PbTiO (001) surface
Claudia Bungaro, K. M. Rabe
The c(22) reconstruction of (001) PbTiO surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) f…
Ab initio study of the phase diagram of epitaxial BaTiO3
Oswaldo Dieguez, Silvia Tinte, A. Antons +4
Using a combination of first-principles and effective-Hamiltonian approaches, we map out the structure of BaTiO3 under epitaxial constraints applicable to growth on perovskite subs…
Epitaxially strained [001]-(PbTiO)(PbZrO) superlattice and PbTiO from first principles
Claudia Bungaro, K. M. Rabe
The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001…
First-principles study of lattice instabilities in the ferromagnetic martensite NiMnGa
Claudia Bungaro, K. M. Rabe, A. Dal Corso
The phonon dispersion relations and elastic constants for ferromagnetic NiMnGa in the cubic and tetragonally distorted Heusler structures are computed using density-functional…
Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
Claudia Bungaro, K. M. Rabe
Ab initio phonon calculations for the nonpolar reference structures of the (001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The unstable polar modes in th…
Lattice instabilities of cubic NiTi from first principles
Xiangyang Huang, Claudia Bungaro, Vitaliy Godlevsky +1
The phonon dispersion relation of NiTi in the simple cubic B2 structure is computed using first-principles density-functional perturbation theory with pseudopotentials and a plane-…