期刊
EUROPHYSICS LETTERS
卷 70, 期 4, 页码 499-505出版社
IOP Publishing Ltd
DOI: 10.1209/epl/i2004-10513-x
关键词
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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.
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