Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Fitzhugh, Henry C.; Furness, James W.; Pederson, Mark R.; Peralta, Juan E.; Sun, Jianwei

doi:10.1021/acs.jctc.3c00336

Title: Comparative Density Functional Theory Study of Magnetic Exchange Couplings in Dinuclear Transition-Metal Complexes

Journal Article · Tue Aug 15 00:00:00 EDT 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c00336· OSTI ID:1995316

^[1];

^[1]; Pederson, Mark R. ^[2]; Peralta, Juan E. ^[3];

^[1]

Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States
Department of Physics, The University of Texas at El Paso, El Paso, Texas 79968, United States
Department of Physics and Science of Advanced Materials, Central Michigan University, Mount Pleasant, Michigan 48859, United States

Multicenter transition-metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information-processing devices and storage units. For any practical application of MCTMs as magnetic units, it is crucial to characterize their magnetic behavior, and in particular, the isotropic magnetic exchange coupling, J, between its magnetic centers. Due to the large size of typical MCTMs, density functional theory is the only practical electronic structure method for evaluating the J coupling. Here, we assess the accuracy of different density functional approximations for predicting the magnetic couplings of eight dinuclear transition-metal complexes, including five dimanganese, two dicopper, and one divanadium with known reliable experimental J couplings spanning from ferromagnetic to strong antiferromagnetic. The density functionals considered include global hybrid functionals which mix semilocal density functional approximations and exact exchange with a fixed admixing parameter, six local hybrid functionals where the admixing parameters are extended to be spatially dependent, the SCAN and r²SCAN meta-generalized gradient approximations (GGAs), and two widely used GGAs. We found that global hybrids tested in this work have a tendency to over-correct the error in magnetic coupling parameters from the Perdew–Burke–Ernzerhof (PBE) GGA as seen for manganese complexes. The performance of local hybrid density functionals shows no improvement in terms of bias and is scattered without a clear trend, suggesting that more efforts are needed for the extension from global to local hybrid density functionals for this particular property. The SCAN and r²SCAN meta-GGAs are found to perform as well as benchmark global hybrids on most tested complexes. We further analyze the charge density redistribution of meta-GGAs as well as global and local hybrid density functionals with respect to that of PBE, in connection to the self-interaction error or delocalization error.

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Research Organization:: Tulane Univ., New Orleans, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0005027; SC00193; DESC0019350; SC0019330; SC0019350

OSTI ID:: 1995316

Alternate ID(s):: OSTI ID: 1999504; OSTI ID: 2281874

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Vol. 19 Journal Issue: 17; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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