TY - GEN
T1 - Search for new piezoelectrics
AU - Ganesh, P.
AU - Cohen, R. E.
PY - 2008
Y1 - 2008
N2 - Recent first principles simulations using density functional theory and novel low temperature x-ray diffraction experiments show the existence of a high pressure morphtotropic phase boundary (MPB) in pure PbTiO3. In this paper we apply chemical pressure by substituting smaller atoms in the ABO 3 'A' and 'B' sites. We find that the ground state of layered PbSnTiO3 (PSnT) is Pmm2, and for rocksalt SnGeTiO3 and PbGeTiO3 is R3m. The polarization of PbSnTiO3 is large (1.13,0,0) C/m2 and is due to the large Born effective charge of the small 'Sn' atom. We estimate the d33 for PSnT to be about 2400 pC/N, which is as large as that of currently used relaxor ferroelectrics.
AB - Recent first principles simulations using density functional theory and novel low temperature x-ray diffraction experiments show the existence of a high pressure morphtotropic phase boundary (MPB) in pure PbTiO3. In this paper we apply chemical pressure by substituting smaller atoms in the ABO 3 'A' and 'B' sites. We find that the ground state of layered PbSnTiO3 (PSnT) is Pmm2, and for rocksalt SnGeTiO3 and PbGeTiO3 is R3m. The polarization of PbSnTiO3 is large (1.13,0,0) C/m2 and is due to the large Born effective charge of the small 'Sn' atom. We estimate the d33 for PSnT to be about 2400 pC/N, which is as large as that of currently used relaxor ferroelectrics.
UR - http://www.scopus.com/inward/record.url?scp=77950483553&partnerID=8YFLogxK
U2 - 10.1557/proc-1110-c01-07
DO - 10.1557/proc-1110-c01-07
M3 - Conference contribution
AN - SCOPUS:77950483553
SN - 9781615677580
T3 - Materials Research Society Symposium Proceedings
SP - 13
EP - 18
BT - Theory and Applications of Ferroelectric and Multiferroic Materials
PB - Materials Research Society
T2 - 2008 MRS Fall Meeting
Y2 - 2 December 2008 through 4 December 2008
ER -