Validation of the Green’s Function Approximation for the Calculation of Magnetic Exchange Couplings

Aebersold, Lucas E.; Hale, Ashlyn R.; Christou, George; Peralta, Juan E.

doi:10.1021/acs.jpca.2c05173

Validation of the Green’s Function Approximation for the Calculation of Magnetic Exchange Couplings

Journal Article · 21 September 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c05173· OSTI ID:1977972

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Department of Physics and Science of Advanced Materials, Central Michigan University, Mount Pleasant, Michigan 48859, United States; OSTI
Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, United States
Department of Physics and Science of Advanced Materials, Central Michigan University, Mount Pleasant, Michigan 48859, United States

Not provided.

Research Organization:: Central Michigan Univ., Mount Pleasant, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0005027; SC0018331

OSTI ID:: 1977972

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 38 Vol. 126; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (78)

Quantum Theory of Molecules and Solids Vol. 4: The Self‐Consistent Field for Molecules and Solids Slater, J. C.; Phillips, James C. Physics Today, Vol. 27, Issue 12 https://doi.org/10.1063/1.3129035	journal	December 1974
Magnetic exchange couplings from constrained density functional theory: An efficient approach utilizing analytic derivatives Phillips, Jordan J.; Peralta, Juan E. The Journal of Chemical Physics, Vol. 135, Issue 18 https://doi.org/10.1063/1.3660351	journal	November 2011
Syntheses, structures and magnetic properties of dinuclear oxo-bridged iron(III) complexes Shin, Jong Won; Rowthu, Sankara Rao; Lee, Ju Eun Polyhedron, Vol. 33, Issue 1 https://doi.org/10.1016/j.poly.2011.11.018	journal	February 2012
Local spin density functional approach to the theory of exchange interactions in ferromagnetic metals and alloys Liechtenstein, A. I.; Katsnelson, M. I.; Antropov, V. P. Journal of Magnetism and Magnetic Materials, Vol. 67, Issue 1 https://doi.org/10.1016/0304-8853(87)90721-9	journal	May 1987
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/physrevb.37.785	journal	January 1988
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/physreva.38.3098	journal	September 1988
Spin Exchange Coupling in Heterobimetallic M^IIV^IVO (M = Cu, Ni, Co, Fe, Mn) Macrocyclic Complexes. Synthesis, Structure, and Properties Mohanta, Sasankasekhar; Nanda, Kausik K.; Thompson, Laurence K. Inorganic Chemistry, Vol. 37, Issue 7 https://doi.org/10.1021/ic971176d	journal	March 1998
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians Kotaru, Saikiran; Kähler, Sven; Alessio, Maristella Journal of Computational Chemistry, Vol. 44, Issue 3 https://doi.org/10.1002/jcc.26941	journal	June 2022
Exchange interactions and magnetic force theorem Solovyev, I. V. Physical Review B, Vol. 103, Issue 10 https://doi.org/10.1103/physrevb.103.104428	journal	March 2021
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Crystal Structures and Magnetic Properties of Novel μ-Carboxylato-μ-Hydroxo-Bridged Binuclear Copper(II) Complexes with 1,10-Phenanthroline Tokii, Tadashi; Hamamura, Naohiko; Nakashima, Michio Bulletin of the Chemical Society of Japan, Vol. 65, Issue 5 https://doi.org/10.1246/bcsj.65.1214	journal	May 1992
Magnet Design by Integration of Layer and Chain Magnetic Systems in a π-Stacked Pillared Layer Framework Fukunaga, Hiroki; Miyasaka, Hitoshi Angewandte Chemie, Vol. 127, Issue 2 https://doi.org/10.1002/ange.201410057	journal	November 2014
Iron(III)–Oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies Lee, Kenneth Hong Kit; Peralta, Juan E.; Abboud, Khalil A. Inorganic Chemistry, Vol. 59, Issue 24 https://doi.org/10.1021/acs.inorgchem.0c02554	journal	December 2020
Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes Joshi, Rajendra P.; Phillips, Jordan J.; Mitchell, Kylie J. Polyhedron, Vol. 176 https://doi.org/10.1016/j.poly.2019.114194	journal	January 2020
Refined crystal structure of tetra-µ-acetato-bisaquodicopper( II ) de Meester, Patrice; Fletcher, Steven R.; Skapski, Andrzej C. J. Chem. Soc., Dalton Trans., Issue 23 https://doi.org/10.1039/dt9730002575	journal	January 1973
Toward an automated analysis of exchange pathways in spin-coupled systems Steenbock, Torben; Herrmann, Carmen Journal of Computational Chemistry, Vol. 39, Issue 2 https://doi.org/10.1002/jcc.25081	journal	October 2017
High-nuclearity homometallic iron and nickel clusters: Fe22 and Ni24 complexes from the use of N-methyldiethanolamine Foguet-Albiol, Dolos; Abboud, Khalil A.; Christou, George Chemical Communications, Issue 34 https://doi.org/10.1039/b507748f	journal	January 2005
Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory Rudra, Indranil; Wu, Qin; Van Voorhis, Troy The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2145878	journal	January 2006
Exchange-biased quantum tunnelling in a supramolecular dimer of single-molecule magnets Wernsdorfer, Wolfgang; Aliaga-Alcalde, Núria; Hendrickson, David N. Nature, Vol. 416, Issue 6879 https://doi.org/10.1038/416406a	journal	March 2002
Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes Ruiz, Eliseo; Alemany, Pere; Alvarez, Santiago Journal of the American Chemical Society, Vol. 119, Issue 6 https://doi.org/10.1021/ja961199b	journal	February 1997
Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes Ruiz, Eliseo; Cano, Joan; Alvarez, Santiago Journal of Computational Chemistry, Vol. 20, Issue 13 https://doi.org/10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-j	journal	October 1999
A Green’s-Function Approach to Exchange Spin Coupling As a New Tool for Quantum Chemistry Steenbock, Torben; Tasche, Jos; Lichtenstein, Alexander I. Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00349	journal	November 2015
Spin Adapted versus Broken Symmetry Approaches in the Description of Magnetic Coupling in Heterodinuclear Complexes Costa, Ramon; Valero, Rosendo; Mañeru, Daniel Reta Journal of Chemical Theory and Computation, Vol. 11, Issue 3 https://doi.org/10.1021/ct5011483	journal	February 2015
Spin-Hamiltonian and density functional theory descriptions of spin exchange interactions Dai, Dadi; Whangbo, Myung-Hwan The Journal of Chemical Physics, Vol. 114, Issue 7 https://doi.org/10.1063/1.1342758	journal	February 2001
Generalized gradient approximation to the angle- and system-averaged exchange hole Ernzerhof, Matthias; Perdew, John P. The Journal of Chemical Physics, Vol. 109, Issue 9 https://doi.org/10.1063/1.476928	journal	September 1998
Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked Dimers, Tetramers, and Clusters Nishino, Masamichi; Yamanaka, Syusuke; Yoshioka, Yasunori The Journal of Physical Chemistry A, Vol. 101, Issue 4 https://doi.org/10.1021/jp962091l	journal	January 1997
Dynamical exchange interaction from time-dependent spin density functional theory Stamenova, Maria; Sanvito, Stefano Physical Review B, Vol. 88, Issue 10 https://doi.org/10.1103/physrevb.88.104423	journal	September 2013
Tetra- and Dinuclear Nickel(II)−Vanadium(IV/V) Heterometal Complexes of a Phenol-Based N₂O₂ Ligand: Synthesis, Structures, and Magnetic and Redox Properties Mandal, Debdas; Chatterjee, Pabitra Baran; Ganguly, Rakesh Inorganic Chemistry, Vol. 47, Issue 2 https://doi.org/10.1021/ic701925j	journal	December 2007
Magnetic Exchange Couplings in Heterodinuclear Complexes Based on Differential Local Spin Rotations Joshi, Rajendra P.; Phillips, Jordan J.; Peralta, Juan E. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.6b00112	journal	March 2016
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics Moreira, Ibério de P. R.; Illas, Francesc Physical Chemistry Chemical Physics, Vol. 8, Issue 14 https://doi.org/10.1039/b515732c	journal	January 2006
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional Ernzerhof, Matthias; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 110, Issue 11 https://doi.org/10.1063/1.478401	journal	March 1999
Magnetic Couplings in Spin Frustrated Fe ₇ ^III Disklike Clusters Phillips, Jordan J.; Peralta, Juan E.; Christou, George Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct4007376	journal	November 2013
Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems Neese, Frank Journal of Physics and Chemistry of Solids, Vol. 65, Issue 4 https://doi.org/10.1016/j.jpcs.2003.11.015	journal	April 2004
Molecular spintronics using single-molecule magnets Bogani, Lapo; Wernsdorfer, Wolfgang Nature Materials, Vol. 7, Issue 3 https://doi.org/10.1038/nmat2133	journal	March 2008
About the calculation of exchange coupling constants in polynuclear transition metal complexes: Calculation of Exchange Coupling Constants Ruiz, Eliseo; Rodríguez-Fortea, Antonio; Cano, Joan Journal of Computational Chemistry, Vol. 24, Issue 8 https://doi.org/10.1002/jcc.10257	journal	April 2003
Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory Valero, Rosendo; Illas, Francesc; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200393s	journal	October 2011
Comparative analysis of local spin definitions Herrmann, Carmen; Reiher, Markus; Hess, Bernd A. The Journal of Chemical Physics, Vol. 122, Issue 3 https://doi.org/10.1063/1.1829050	journal	January 2005
Carrier-dependent magnetic anisotropy of cobalt doped titanium dioxide Shao, Bin; Feng, Min; Zuo, Xu Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep07496	journal	December 2014
Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches Ruiz, Eliseo; Rodríguez-Fortea, Antonio; Tercero, Javier The Journal of Chemical Physics, Vol. 123, Issue 7 https://doi.org/10.1063/1.1999631	journal	August 2005
New tri- and tetranuclear transition metal spin clusters incorporating a versatile polydentate Schiff base ligand Boskovic, Colette; Rusanov, Eduard; Stoeckli-Evans, Helen Inorganic Chemistry Communications, Vol. 5, Issue 10 https://doi.org/10.1016/s1387-7003(02)00595-6	journal	October 2002
Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin–Flip Required Mayhall, Nicholas J.; Head-Gordon, Martin The Journal of Physical Chemistry Letters, Vol. 6, Issue 10 https://doi.org/10.1021/acs.jpclett.5b00733	journal	May 2015
Structural dependence of magnetic exchange coupling parameters in transition-metal complexes Melo, Juan I.; Phillips, Jordan J.; Peralta, Juan E. Chemical Physics Letters, Vol. 557 https://doi.org/10.1016/j.cplett.2012.12.013	journal	February 2013
Exchange Interaction Parameters and Adiabatic Spin-Wave Spectra of Ferromagnets: A “ Renormalized Magnetic Force Theorem” Bruno, P. Physical Review Letters, Vol. 90, Issue 8 https://doi.org/10.1103/physrevlett.90.087205	journal	February 2003
Synthesis, crystal structure and molecular conformations, and magnetic properties of a copper-vanadyl (CuII-VOII) heterobinuclear complex: interaction between orthogonal magnetic orbitals Kahn, O.; Galy, J.; Journaux, Y. Journal of the American Chemical Society, Vol. 104, Issue 8 https://doi.org/10.1021/ja00372a012	journal	April 1982
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error Ruiz, Eliseo; Alvarez, Santiago; Cano, Joan The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2085171	journal	October 2005
Ferromagnetic Copper(II) Complex Containing Ferrocenecarboxylato Bridging Ligands López, Concepción; Costa, Ramon; Illas, Francesc Inorganic Chemistry, Vol. 39, Issue 20 https://doi.org/10.1021/ic000521n	journal	October 2000
Local spin Clark, Aurora E.; Davidson, Ernest R. The Journal of Chemical Physics, Vol. 115, Issue 16 https://doi.org/10.1063/1.1407276	journal	October 2001
Zur Theorie des Ferromagnetismus Heisenberg, W. Zeitschrift f�r Physik, Vol. 49, Issue 9-10 https://doi.org/10.1007/bf01328601	journal	September 1928
COOPERATION OF CHARGES IN PHOTOSYNTHETIC O ₂ EVOLUTION–I. A LINEAR FOUR STEP MECHANISM Kok, Bessel; Forbush, Bliss; McGLOIN, Marion Photochemistry and Photobiology, Vol. 11, Issue 6 https://doi.org/10.1111/j.1751-1097.1970.tb06017.x	journal	June 1970
Towards the blackbox computation of magnetic exchange coupling parameters in polynuclear transition-metal complexes: Theory, implementation, and application Phillips, Jordan J.; Peralta, Juan E. The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4802776	journal	May 2013
Quantum computing with molecular magnets Stepanenko, Dimitrije; Trif, Mircea; Loss, Daniel Inorganica Chimica Acta, Vol. 361, Issue 14-15 https://doi.org/10.1016/j.ica.2008.02.066	journal	October 2008
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Density-functional approximation for the correlation energy of the inhomogeneous electron gas Perdew, John P. Physical Review B, Vol. 33, Issue 12 https://doi.org/10.1103/physrevb.33.8822	journal	June 1986
Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling Caballol, R.; Castell, O.; Illas, F. The Journal of Physical Chemistry A, Vol. 101, Issue 42 https://doi.org/10.1021/jp9711757	journal	October 1997
Electron Transport through Single Mn 12 Molecular Magnets Heersche, H. B.; de Groot, Z.; Folk, J. A. Physical Review Letters, Vol. 96, Issue 20 https://doi.org/10.1103/physrevlett.96.206801	journal	May 2006
Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules Valero, Rosendo; Costa, Ramon; de P. R. Moreira, Ibério The Journal of Chemical Physics, Vol. 128, Issue 11 https://doi.org/10.1063/1.2838987	journal	March 2008
Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations Peralta, Juan E.; Hod, Oded; Scuseria, Gustavo E. Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00494	journal	July 2015
Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato(–1) and an hydroxo- or methoxo-ligands López, Concepción; Costa, Ramon; Illas, Francesc Dalton Transactions, Issue 13 https://doi.org/10.1039/b502264a	journal	January 2005
Design of .mu.-oxalato copper(II) binuclear complexes exhibiting expected magnetic properties Julve, Miguel; Verdaguer, Michel; Gleizes, Alain Inorganic Chemistry, Vol. 23, Issue 23 https://doi.org/10.1021/ic00191a028	journal	November 1984
Spin exchange interactions of a spin dimer: Analysis of broken-symmetry spin states in terms of the eigenstates of Heisenberg and Ising spin Hamiltonians Dai, Dadi; Whangbo, Myung-Hwan The Journal of Chemical Physics, Vol. 118, Issue 1 https://doi.org/10.1063/1.1525809	journal	January 2003
Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization Phillips, Jordan J.; Peralta, Juan E. Journal of Chemical Theory and Computation, Vol. 8, Issue 9 https://doi.org/10.1021/ct3004904	journal	August 2012
Exchange Spin Coupling from Gaussian Process Regression Bahlke, Marc Philipp; Mogos, Natnael; Proppe, Jonny The Journal of Physical Chemistry A, Vol. 124, Issue 42 https://doi.org/10.1021/acs.jpca.0c05983	journal	September 2020
Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe ₅ , Fe ₆ , and Fe ₈ Clusters Mitchell, Kylie J.; Abboud, Khalil A.; Christou, George Inorganic Chemistry, Vol. 55, Issue 13 https://doi.org/10.1021/acs.inorgchem.6b00769	journal	June 2016
Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange Feng, Xiaobing; Harrison, N. M. Physical Review B, Vol. 70, Issue 9 https://doi.org/10.1103/PhysRevB.70.092402	journal	September 2004
An Ni4 Single-Molecule Magnet: Synthesis, Structure and Low-Temperature Magnetic Behavior Moragues-Cánovas, María; Helliwell, Madeleine; Ricard, Louis European Journal of Inorganic Chemistry, Vol. 2004, Issue 11 https://doi.org/10.1002/ejic.200400129	journal	June 2004
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni Yang, Imseok; Savrasov, Sergej Y.; Kotliar, Gabriel Physical Review Letters, Vol. 87, Issue 21 https://doi.org/10.1103/physrevlett.87.216405	journal	November 2001
Valence bond description of antiferromagnetic coupling in transition metal dimers Noodleman, Louis The Journal of Chemical Physics, Vol. 74, Issue 10 https://doi.org/10.1063/1.440939	journal	May 1981
New nickel(II)-copper(II) heterodinuclear complexes with hexa- and pentacoordinated nickel(II) ions. Magnetostructural correlations Escuer, Albert; Vicente, Ramon; Ribas, Joan Inorganic Chemistry, Vol. 31, Issue 12 https://doi.org/10.1021/ic00038a058	journal	June 1992
Magnetic exchange couplings from noncollinear spin density functional perturbation theory Peralta, Juan E.; Barone, Veronica The Journal of Chemical Physics, Vol. 129, Issue 19 https://doi.org/10.1063/1.3013602	journal	November 2008
Local Noncollinear Spin Analysis Abate, Bayileyegn A.; Joshi, Rajendra P.; Peralta, Juan E. Journal of Chemical Theory and Computation, Vol. 13, Issue 12 https://doi.org/10.1021/acs.jctc.7b01022	journal	November 2017
Electronic structure, magnetic interactions, and the role of ligands in Mn n ( n = 4 , 12 ) single-molecule magnets Han, Myung Joon; Ozaki, Taisuke; Yu, Jaejun Physical Review B, Vol. 70, Issue 18 https://doi.org/10.1103/PhysRevB.70.184421	journal	November 2004
Spin waves and magnetic exchange interactions in CaFe2As2 Zhao, Jun; Adroja, D. T.; Yao, Dao-Xin Nature Physics, Vol. 5, Issue 8 https://doi.org/10.1038/nphys1336	journal	July 2009
Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes Bencini, Alessandro; Totti, Federico; Daul, Claude A. Inorganic Chemistry, Vol. 36, Issue 22 https://doi.org/10.1021/ic961448x	journal	October 1997
Synthesis, chemical characterization, X-ray crystal structure and magnetic properties of oxalato-bridged copper(II) binuclear complexes with 2,2′-bipyridine and diethylenetriamine as peripheral ligands Castillo, Oscar; Muga, Iñaki; Luque, Antonio Polyhedron, Vol. 18, Issue 8-9 https://doi.org/10.1016/s0277-5387(98)00421-5	journal	March 1999
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations Egidi, Franco; Sun, Shichao; Goings, Joshua J. Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00104	journal	May 2017
Density functional studies of molecular magnets Postnikov, Andrei V.; Kortus, Jens; Pederson, Mark R. physica status solidi (b), Vol. 243, Issue 11 https://doi.org/10.1002/pssb.200541490	journal	September 2006
Varying spin state composition by the choice of capping ligand in a family of molecular chains: detailed analysis of magnetic properties of chromium(iii) horseshoes Baker, Michael L.; Bianchi, Alberto; Carretta, Stefano Dalton Transactions, Vol. 40, Issue 12 https://doi.org/10.1039/c0dt01243b	journal	January 2011

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