Unrestricted Hartree-Fock Analysis of Sr$_{3-x}$Ca$_x$Ru$_2$O$_7$

Details Unrestricted Hartree-Fock Analysis of Sr$_{3-x}$Ca$_x$Ru$_2$O$_7$ Unrestricted Hartree-Fock Analysis of Sr$_{3-x}$Ca$_x$Ru$_2$O$_7$

2011-11-12

arxiv.org/abs/1111.2891v1

J. Phys. Soc. Jpn. 80, 124703 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

16 pages, 7 figures

Scientific paper

10.1143/JPSJ.80.124703

We investigated the electronic and magnetic structure of Sr$_{3-x}$Ca$_x$Ru$_2$O$_7$ ($0 \leq x \leq 3$) on the basis of the double-layered three-dimensional multiband Hubbard model with spin-orbit interaction. In our model, lattice distortion is implemented as the modulation of transfer integrals or a crystal field. The most stable states are estimated within the unrestricted Hartree-Fock approximation, in which the colinear spin configurations with five different spin-quantization axes are adopted as candidates. The obtained spin structures for some particular lattice distortions are consistent with the neutron diffraction results for Ca$_3$Ru$_2$O$_7$. Also, some magnetic phase transitions can occur due to changes in lattice distortion. These results facilitate the comprehensive understanding of the phase diagram of Sr$_{3-x}$Ca$_x$Ru$_2$O$_7$.

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