TY - JOUR
T1 - Ferroelectric domains in multiferroic BiFeO3 films under epitaxial strains
AU - Ren, Wei
AU - Yang, Yurong
AU - Diéguez, Oswaldo
AU - Íñiguez, Jorge
AU - Choudhury, Narayani
AU - Bellaiche, L.
PY - 2013/5/3
Y1 - 2013/5/3
N2 - First-principles calculations are performed to investigate energetic and atomistic characteristics of ferroelectric domains walls (DWs) of BiFeO 3 (BFO) films subject to compressive strain. Significantly lower DW energies than those previously reported, and a different energetic hierarchy between the various DW types, are found for small strains. In all investigated cases (corresponding to ideal angles of 71, 109, and 180 formed by the domain polarizations), the DW energy reaches its maximum value for misfit strains that are around the critical strain at which the transition between the R-like and T-like phases occurs in single-domain BFO. Near these strains, several quantities depend strongly on the type of domain wall; such distinct behavior is associated with an elastic difference and a large out-of-plane polarization at the DW in the 180 case. A further increase of the magnitude of the strain leads to (i) a change of hierarchy of the DW energies, (ii) large out-of-plane polarizations inside each up and down domain, and (iii) novel atomic arrangements at the domain walls. Our study can thus initiate a new research direction, namely strain engineering of domain-wall functionalities.
AB - First-principles calculations are performed to investigate energetic and atomistic characteristics of ferroelectric domains walls (DWs) of BiFeO 3 (BFO) films subject to compressive strain. Significantly lower DW energies than those previously reported, and a different energetic hierarchy between the various DW types, are found for small strains. In all investigated cases (corresponding to ideal angles of 71, 109, and 180 formed by the domain polarizations), the DW energy reaches its maximum value for misfit strains that are around the critical strain at which the transition between the R-like and T-like phases occurs in single-domain BFO. Near these strains, several quantities depend strongly on the type of domain wall; such distinct behavior is associated with an elastic difference and a large out-of-plane polarization at the DW in the 180 case. A further increase of the magnitude of the strain leads to (i) a change of hierarchy of the DW energies, (ii) large out-of-plane polarizations inside each up and down domain, and (iii) novel atomic arrangements at the domain walls. Our study can thus initiate a new research direction, namely strain engineering of domain-wall functionalities.
UR - http://www.scopus.com/inward/record.url?scp=84877256858&partnerID=8YFLogxK
U2 - https://doi.org/10.1103/PhysRevLett.110.187601
DO - https://doi.org/10.1103/PhysRevLett.110.187601
M3 - مقالة
SN - 0031-9007
VL - 110
JO - Physical Review Letters
JF - Physical Review Letters
IS - 18
M1 - 187601
ER -