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A first-principles study of the structure and lattice dielectric response of CaCu{3}Ti{4}O{12}
Lixin He, J. B. Neaton, Morrel H. Cohen +2
Structural and electronic properties of CaCu{3}Ti{4}O{12} have been calculated using density-functional theory within the local spin-density approximation. After an analysis of str…
Ab initio study of ferroelectric domain walls in PbTiO3
B. Meyer, David Vanderbilt
We have investigated the atomistic structure of the 180-degree and 90-degree domain boundaries in the ferroelectric perovskite compound PbTiO3 using a first-principles ultrasoft-ps…
Phonons and Lattice Dielectric Properties of Zirconia
Xinyuan Zhao, David Vanderbilt
We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, wit…
Electric-field induced polarization paths in PZT alloys
L. Bellaiche, A. Garcia, David Vanderbilt
Properties of Pb(Zr_{1-x}Ti_x)O_3 (PZT) for compositions x near the morphotropic phase boundary and under an electric field are simulated using an ab-initio based approach. Applyin…
Low-temperature properties of PZT solid solutions near the morphotropic phase boundary
L. Bellaiche, A. Garcia, David Vanderbilt
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phas…