TY - JOUR
T1 - Lattice relaxation in oxide heterostructures
T2 - LaTiO3/SrTiO3 superlattices
AU - Okamoto, Satoshi
AU - Millis, Andrew J.
AU - Spaldin, Nicola A.
PY - 2006
Y1 - 2006
N2 - Local density approximation + Hubbard U and many-body effective Hamiltonian calculations are used to determine the effects of lattice relaxation in LaTiO3/SrTiO3 superlattices. Large ferroelectric-like distortions of the TiO6 octahedra are found, which substantially affect the Ti d-electron density, bringing the calculated results into good agreement with experimental data. The relaxations also change the many-body physics, leading to a novel symmetry-breaking-induced ordering of the xy orbitals, which does not occur in bulk LaTiO3, or in the hypothetical unrelaxed structure.
AB - Local density approximation + Hubbard U and many-body effective Hamiltonian calculations are used to determine the effects of lattice relaxation in LaTiO3/SrTiO3 superlattices. Large ferroelectric-like distortions of the TiO6 octahedra are found, which substantially affect the Ti d-electron density, bringing the calculated results into good agreement with experimental data. The relaxations also change the many-body physics, leading to a novel symmetry-breaking-induced ordering of the xy orbitals, which does not occur in bulk LaTiO3, or in the hypothetical unrelaxed structure.
UR - http://www.scopus.com/inward/record.url?scp=33746631756&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.97.056802
DO - 10.1103/PhysRevLett.97.056802
M3 - Article
AN - SCOPUS:33746631756
SN - 0031-9007
VL - 97
JO - Physical Review Letters
JF - Physical Review Letters
IS - 5
M1 - 056802
ER -