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LDA+U study on fully relaxed LaTiO 3 and (SrTiO 3) m(LaTiO 3) n superlattice structures

Title
LDA+U study on fully relaxed LaTiO 3 and (SrTiO 3) m(LaTiO 3) n superlattice structures
Authors
Ahn H.-S.Cuong D.D.Lee J.Han S.
Ewha Authors
한승우
Issue Date
2006
Journal Title
Journal of the Korean Physical Society
ISSN
0374-4884JCR Link
Citation
vol. 49, no. 4, pp. 1536 - 1542
Indexed
SCI; SCIE; SCOPUS; KCI WOS scopus
Abstract
Using LDA+U (where LDA stands for local-density-approximation and U for on-site coulomb energy) method, we study the structural and electronic properties of LaTiO 3 and (SrTiO 3)m(LaTiO 3) n superlattice structures. Lattice vectors, as well as ionic positions, are relaxed to minimize the LDA+U energy functional. We find that the inclusion of the U term increases the lattice parameters and leads to larger distortions of oxygen octahedra in LaTiO 3 and that the overall agreement with experiment is improved compared to LDA results. In the superlattice, we find that octahedral distortions around the La layer lower the total energy. The ionic relaxations, especially those of Ti atoms near the La layer, affect the spatial distribution of doped electrons, leading to a broader charge profile than the case without ionic relaxation. The corresponding Ti 3+ profile is in good agreement with the electron-energy-loss spectroscopy data.
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자연과학대학 > 물리학전공 > Journal papers
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