Browsing First Principles Phase Stability (FPPS) Files by Subject "PbTiO3"
Now showing items 1-1 of 1
-
PbTiO3: Dipole moment of a Pb-O vacancy pair
(2013-04-08)The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. ...