Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3

Abstract

We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the global Kohn-Sham (KS) bands of LaAlO3/SrTiO3 which are highly entangled with each other, we are able to calculate the parameters of the low-energy effective model of the interface with the help of constrained random phase approximation (cRPA). The on-site energies of the Ti t2g orbitals in the 1stlayer is about 650 meV lower than those in the 2nd-layer. In the 1st-layer, the transfer integral of the Ti t2g orbital is nearly the same as that of the bulk SrTiO3, while the effective screened Coulomb interaction becomes about 10 percent larger than that of the bulk SrTiO3. The differences of the parameters from the bulk SrTiO3 reduce rapidly with increasing distance from the interface. Our present versatile method makes it possible to derive effective ab-initio low-energy models and allows studying interfaces of strongly correlated electron systems from first principles.

arXiv comment11 pages, 9 figures, submitted to J. Phys. Soc. Jpn

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Cited by in corpus (17)

• Physics of SrTiO${}_3$-based heterostructures and nanostructures: a review
• Ferromagnetic exchange, spin-orbit coupling and spiral magnetism at the LaAlO_3/SrTiO_3 interface
• Quantum Embedding Theory for Strongly-correlated States in Materials
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• Multiorbital Ferroelectric Superconductivity in doped SrTiO3
• Multi-Orbital Superconductivity in SrTiO3 /LaAlO3 Interface and SrTiO3 Surface
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Superconductivity induced by fluctuations of momentum-based multipoles
• Symmetry and correlation effects on band structure explain the anomalous transport properties of (111) LaAlO${}_3$/SrTiO${}_3$
• Multi-band theory of superconductivity at the LaAlO${}_3$/SrTiO${}_3$ interface
• Controlling spin Hall effect by using a band anticrossing and nonmagnetic impurity scattering
• Anomalous transport near the Lifshitz transition at the LaAlO${}_3$/SrTiO${}_3$ interface
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure
• Ferroelectricity-induced multiorbital odd-frequency superconductivity in SrTiO${}_3$
• A comparative DMFT study of the eg-orbital Hubbard model in thin films
• Multi-orbital Fulde-Ferrell-Larkin-Ovchinnikov State in SrTiO_3 Heterostructures