Structural distortions and orbital ordering in LaTiO3 and YTiO3

S. Okatov, A. Poteryaev, A. Lichtenstein

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)

Abstract

Theoretical investigations of the electronic, magnetic and structural properties of LaTiO3 and YTiO3 have been made. In the framework of GGA and GGA+U scheme we analyzed the effect of the local Coulomb interaction (U) value on the atomic forces acting in the experimental structure. The optimal parameters of the electron-electron on-site interactions as well as the orbital configurations and magnetic properties are determined.

Original languageEnglish
Pages (from-to)499-505
Number of pages7
JournalEurophysics Letters
Volume70
Issue number4
DOIs
Publication statusPublished - May 2005
Externally publishedYes

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