Many-Body Effects in FeN4 Center Embedded in Graphene
Abstract
We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion $U'$ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, $U'$ changes the relative position of the peaks in the density of states, particularly on the iron $$d_{z^2}$$ orbital, which is expected to affect the binding of ligands greatly.
- Authors:
-
[3];
- Northeastern Univ., Boston, MA (United States). Dept. of Physics
- Northeastern Univ., Boston, MA (United States). Dept. of Physics; Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Mechanical Engineering
- Northeastern Univ., Boston, MA (United States). Dept. of Physics; LUT Univ., Lappeenranta (Finland). Dept. of Physics
- Publication Date:
- Research Org.:
- Northeastern Univ., Boston, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Academy of Finland
- OSTI Identifier:
- 1646331
- Grant/Contract Number:
- SC0019275; AC02-05CH11231; 326325
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Applied Sciences
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 7; Journal ID: ISSN 2076-3417
- Publisher:
- MDPI
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; DFT and beyond DFT methods; density matrix renormalization group; electronic correlations and degenerate ground states; porphyrins; transition metals; graphene
Citation Formats
Allerdt, Andrew, Hafiz, Hasnain, Barbiellini, Bernardo, Bansil, Arun, and Feiguin, Adrian E. Many-Body Effects in FeN4 Center Embedded in Graphene. United States: N. p., 2020.
Web. doi:10.3390/app10072542.
Allerdt, Andrew, Hafiz, Hasnain, Barbiellini, Bernardo, Bansil, Arun, & Feiguin, Adrian E. Many-Body Effects in FeN4 Center Embedded in Graphene. United States. https://doi.org/10.3390/app10072542
Allerdt, Andrew, Hafiz, Hasnain, Barbiellini, Bernardo, Bansil, Arun, and Feiguin, Adrian E. Tue .
"Many-Body Effects in FeN4 Center Embedded in Graphene". United States. https://doi.org/10.3390/app10072542. https://www.osti.gov/servlets/purl/1646331.
@article{osti_1646331,
title = {Many-Body Effects in FeN4 Center Embedded in Graphene},
author = {Allerdt, Andrew and Hafiz, Hasnain and Barbiellini, Bernardo and Bansil, Arun and Feiguin, Adrian E.},
abstractNote = {We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion $U'$ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, $U'$ changes the relative position of the peaks in the density of states, particularly on the iron $d_{z^2}$ orbital, which is expected to affect the binding of ligands greatly.},
doi = {10.3390/app10072542},
journal = {Applied Sciences},
number = 7,
volume = 10,
place = {United States},
year = {Tue Apr 07 00:00:00 EDT 2020},
month = {Tue Apr 07 00:00:00 EDT 2020}
}
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