Estimation of biquadratic and bicubic Heisenberg effective couplings from multiorbital Hubbard models
Rahul Soni, Nitin Kaushal, Cengiz Şen, Fernando A. Reboredo, Adriana Moreo, Elbio Dagotto
Abstract
Abstract We studied a multi-orbital Hubbard model at half-filling for two and three orbitals per site on a two-site cluster via full exact diagonalization, in a wide range for the onsite repulsion U , from weak to strong coupling, and multiple ratios of the Hund coupling J H to U . The hopping matrix elements among the orbitals were also varied extensively. At intermediate and large U , we mapped the results into a Heisenberg model. For two orbitals per site, the mapping is into a S = 1 Heisenberg model where by symmetry both nearest-neighbor ( S i ⋅ S j ) and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"> <mml:msup> <mml:mrow> <mml:mrow> <mml:mo stretchy="false">(</mml:mo> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi mathvariant="bold">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>i</mml:mi> </mml:mrow> </mml:msub> <mml:mo>⋅</mml:mo> <mml:msub> <mml:mrow> <mml:mi mathvariant="bold">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>j</mml:mi> </mml:mrow> </mml:msub> </mml:mrow> <mml:mo stretchy="false">)</mml:mo> </mml:mrow> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msup> </mml:math> are allowed, with respective couplings J 1 and J 2 . For the case of three orbitals per site, the mapping is into a S = 3/2 Heisenberg model with ( S i ⋅ S j ), <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"> <mml:msup> <mml:mrow> <mml:mrow> <mml:mo stretchy="false">(</mml:mo> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi mathvariant="bold">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>i</mml:mi> </mml:mrow> </mml:msub> <mml:mo>⋅</mml:mo> <mml:msub> <mml:mrow> <mml:mi mathvariant="bold">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>j</mml:mi> </mml:mrow> </mml:msub> </mml:mrow> <mml:mo stretchy="false">)</mml:mo> </mml:mrow> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msup> </mml:math> , and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"> <mml:msup> <mml:mrow> <mml:mrow> <mml:mo stretchy="false">(</mml:mo> <mml:mrow> <mml:msub> <mml:mrow> <mml:mi mathvariant="bold">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>i</mml:mi> </mml:mrow> </mml:msub> <mml:mo>⋅</mml:mo> <mml:msub> <mml:mrow> <mml:mi mathvariant="bold">S</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>j</mml:mi> </mml:mrow> </mml:msub> </mml:mrow> <mml:mo stretchy="false">)</mml:mo> </mml:mrow> </mml:mrow> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:msup> </mml:math> terms, and respective couplings J 1 , J 2 , and J 3 . The strength of these coupling constants in the Heisenberg models depend on the U , J H , and hopping amplitudes of the underlying Hubbard model. Our study provides a first crude estimate to establish bounds on how large the ratios J 2 / J 1 and J 3 / J 1 can be. We show that those ratios appear rather limited and, as a qualitative guidance, we conclude that J 2 / J 1 is less than 0.4 and J 3 / J 1 is less than 0.2, establishing bounds on effective models for strongly correlated Hubbard systems. Moreover, the intermediate Hubbard U regime was found to be the most promising to enhance J 2 / J 1 and J 3 / J 1 .