Strain driven sequential magnetic transitions in strained GdTiO3 on compressive substrates: a first-principles study

LJ Yang, YK Weng, HM Zhang… - Journal of Physics …, 2014 - iopscience.iop.org
LJ Yang, YK Weng, HM Zhang, S Dong
Journal of Physics: Condensed Matter, 2014iopscience.iop.org
The compressive strain effect on the magnetic ground state and electronic structure of
strained GdTiO 3 has been studied using the first-principles method. Unlike the cases of
congeneric YTiO 3 and LaTiO 3, both of which become the A-type antiferromagnetism on the
(0 0 1) LaAlO 3 substrate despite their contrastive magnetism, the ground state of strained
GdTiO 3 on the LaAlO 3 substrate changes from the original ferromagnetism to a G-type
antiferromagnetim, instead of the A-type one although Gd 3+ is between Y 3+ and La 3+. It is …
Abstract
The compressive strain effect on the magnetic ground state and electronic structure of strained GdTiO 3 has been studied using the first-principles method. Unlike the cases of congeneric YTiO 3 and LaTiO 3, both of which become the A-type antiferromagnetism on the (0 0 1) LaAlO 3 substrate despite their contrastive magnetism, the ground state of strained GdTiO 3 on the LaAlO 3 substrate changes from the original ferromagnetism to a G-type antiferromagnetim, instead of the A-type one although Gd 3+ is between Y 3+ and La 3+. It is only when the in-plane compressive strain is large enough, eg on the (0 0 1) YAlO 3 substrate, that the ground state finally becomes the A-type. The band structure calculation shows that the compressive strained GdTiO 3 remains insulating, although the band gap changes a little in the strained GdTiO 3.
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