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Design of new Mott multiferroics via complete charge transfer: promising candidates for bulk photovoltaics
Hanghui Chen, Andrew J. Millis
Optimal materials to induce bulk photovoltaic effects should lack inversion symmetry and have an optical gap matching the energies of visible radiation. Ferroelectric perovskite ox…
Weyl Rings and enhanced susceptibilities in Pyrochlore Iridates: Analysis of Cluster Dynamical Mean-Field Theory Results
Runzhi Wang, Ara Go, Andrew Millis
We match analytic results to numerical calculations to provide a detailed picture of the metal-insulator and topological transitions found in density functional plus cluster dynami…
Charge transfer driven emergent phenomena in oxide heterostructures
Hanghui Chen, Andrew J. Millis
Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature…
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and…
The driving force for charge ordering in rare earth nickelates
Basudeb Mandal, Sagar Sarkar, Shishir Kumar Pandey +4
We show that charge ordering (more precisely, two-sublattice bond disproportionation) in the rare earth nickelate perovskites is intimately related to a negative charge transfer en…