Journal Article

FZJ-2022-03989

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png General superexchange Hamiltonians for magnetic and orbital physics in e_g and t_2g systems

Zhang, X.-J.FZJ* ; Koch, E.FZJ* ; Pavarini, E. (Corresponding author)FZJ*

2022
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/32262  doi:10.1103/PhysRevB.105.115104

Abstract: Material-specific super-exchange Hamiltonians are the key to studying spin and orbital physics in strongly correlated materials. Recently, via an irreducible-tensor operator representation, we derived the orbital superexchange Hamiltonian for t¹_2g perovskites and successfully used it, in combination with many-body approaches, to explain orbital physics in these systems. Here, we generalize our method to eⁿ_g and tⁿ_2g systems at arbitrary integer filling n, including both spin and orbital interactions. The approach is suitable for numerical implementations based on ab initio hopping parameters and realistic screened Coulomb interactions and allows for a systematic exploration of superexchange energy surfaces in a realistic context.

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Contributing Institute(s):

1. Theoretische Nanoelektronik (IAS-3)
2. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5215 - Towards Quantum and Neuromorphic Computing Functionalities (POF4-521) (POF4-521)
2. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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