`Interaction annealing' to determine effective quantized valence and orbital structure: an illustration with ferro-orbital order in WTe${}_2$

Abstract

Correlated materials are known to display qualitatively distinct emergent behaviors at low energy. Conveniently, upon absorbing rapid quantum fluctuations, these rich low-energy behaviors can always be effectively described by dressed particles with fully quantized charge, spin, and orbital structure. Such a powerful and simple description is, however, difficult to access through bare particles used in most many-body computations, especially when fluctuations are strong such as in $4d$ and $5d$ compounds. To decipher the dominant quantized structure, we propose an easy-to-implement `interaction annealing' approach that utilizes suppressed charge fluctuation through enhancing ionic charging energy. We establish its theoretical foundation using an exactly treated two-site Hubbard model as a generic example. We then demonstrate its applications with more affordable density functional calculations to a representative $3d$ Mott insulator La${}_2$CuO${}_4$ and a highly fluctuating $5d$ semi-metal WTe${}_2$. In the latter, it reveals an emergent local electronic structure that makes possible an unprecedented explanation of several experimental observations. Finally, we demonstrate the effectiveness of this approach in studying competing local electronic structures in functional materials.

30 pages, 7 figures and 4 tables

References in corpus (25)

• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• The density-matrix renormalization group
• Type-II Weyl Semimetals
• Complexity in Strongly Correlated Electronic Systems
• Titanic Magnetoresistance in WTe2
• Observation of the nonlinear Hall effect under time reversal symmetric conditions
• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• The Hubbard Model
• Scattering and Pairing in Cuprate Superconductors
• Tensor network states and geometry
• Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
• Insulating Ferromagnetism in La${}_4$Ba${}_2$Cu${}_2$O${}_{10}$: an \textit{Ab Initio} Wannier Function Analysis
• Covalent bonding and magnetism in cuprates
• A numerical canonical transformation approach to quantum many body problems
• Ferroelectric nonlinear anomalous Hall effect in few-layer WTe${}_2$
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Ab-inito study of low temperature magnetic properties of double perovskite Sr2FeOsO6
• What is the true charge transfer gap in parent insulating cuprates?
• Electronic properties of type-II Weyl semimetal WTe${}_2$. A review perspective
• First principle computation of stripes in cuprates
• Cumulant expansion for the treatment of light-matter interactions in arbitrary material structures
• Anomalous temperature evolution of the electronic structure of FeSe
• T${}_d$ to 1T${}^{\prime }$ structural phase transition in WTe${}_2$ Weyl semimetal
• What is the valence of Mn in Ga${}_{1-x}$Mn${}_x$N?
• Fermi surface and nested magnetic breakdown in WTe2