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Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc

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Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc. / Wu, Wei; Kerridge, A.; Harker, A. H. et al.
In: Physical review B, Vol. 77, No. 18, 184403, 05.2008.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Wu, W, Kerridge, A, Harker, AH & Fisher, AJ 2008, 'Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc', Physical review B, vol. 77, no. 18, 184403. https://doi.org/10.1103/PhysRevB.77.184403

APA

Wu, W., Kerridge, A., Harker, A. H., & Fisher, A. J. (2008). Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc. Physical review B, 77(18), Article 184403. https://doi.org/10.1103/PhysRevB.77.184403

Vancouver

Wu W, Kerridge A, Harker AH, Fisher AJ. Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc. Physical review B. 2008 May;77(18):184403. doi: 10.1103/PhysRevB.77.184403

Author

Wu, Wei ; Kerridge, A. ; Harker, A. H. et al. / Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc. In: Physical review B. 2008 ; Vol. 77, No. 18.

Bibtex

@article{e13cd2b743734fe38b9d56d77ba2f410,
title = "Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc",
abstract = "We study exchange couplings in the organic magnets copper(II) phthalocyanine [Cu(II)Pc] and manganese(II) phthalocyanine [Mn(II)Pc] by a combination of Green's function perturbation theory and ab initio density-functional theory (DFT). Based on the indirect exchange model, our perturbation-theory calculation of Cu(II)Pc qualitatively agrees with the experimental observations. DFT calculations performed on Cu(II)Pc dimer show a very good quantitative agreement with exchange couplings that our theoretical group extracts by using a global fitting for the magnetization measurements to a spin-1/2 Bonner-Fisher model. These two methods give us remarkably consistent trends for the exchange couplings in Cu(II)Pc when changing the stacking angles. The situation is more complex for Mn(II)Pc owing to the competition between superexchange and indirect exchange.",
keywords = "DENSITY-FUNCTIONAL THEORY, MANGANESE(II) PHTHALOCYANINE, MOLECULAR SPINTRONICS, THIN-FILMS, COMPLEXES, FERROMAGNETISM, PORPHYRINS, MODEL",
author = "Wei Wu and A. Kerridge and Harker, {A. H.} and Fisher, {A. J.}",
note = "{\textcopyright} 2008 The American Physical Society",
year = "2008",
month = may,
doi = "10.1103/PhysRevB.77.184403",
language = "English",
volume = "77",
journal = "Physical review B",
issn = "1098-0121",
publisher = "AMER PHYSICAL SOC",
number = "18",

}

RIS

TY - JOUR

T1 - Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc

AU - Wu, Wei

AU - Kerridge, A.

AU - Harker, A. H.

AU - Fisher, A. J.

N1 - © 2008 The American Physical Society

PY - 2008/5

Y1 - 2008/5

N2 - We study exchange couplings in the organic magnets copper(II) phthalocyanine [Cu(II)Pc] and manganese(II) phthalocyanine [Mn(II)Pc] by a combination of Green's function perturbation theory and ab initio density-functional theory (DFT). Based on the indirect exchange model, our perturbation-theory calculation of Cu(II)Pc qualitatively agrees with the experimental observations. DFT calculations performed on Cu(II)Pc dimer show a very good quantitative agreement with exchange couplings that our theoretical group extracts by using a global fitting for the magnetization measurements to a spin-1/2 Bonner-Fisher model. These two methods give us remarkably consistent trends for the exchange couplings in Cu(II)Pc when changing the stacking angles. The situation is more complex for Mn(II)Pc owing to the competition between superexchange and indirect exchange.

AB - We study exchange couplings in the organic magnets copper(II) phthalocyanine [Cu(II)Pc] and manganese(II) phthalocyanine [Mn(II)Pc] by a combination of Green's function perturbation theory and ab initio density-functional theory (DFT). Based on the indirect exchange model, our perturbation-theory calculation of Cu(II)Pc qualitatively agrees with the experimental observations. DFT calculations performed on Cu(II)Pc dimer show a very good quantitative agreement with exchange couplings that our theoretical group extracts by using a global fitting for the magnetization measurements to a spin-1/2 Bonner-Fisher model. These two methods give us remarkably consistent trends for the exchange couplings in Cu(II)Pc when changing the stacking angles. The situation is more complex for Mn(II)Pc owing to the competition between superexchange and indirect exchange.

KW - DENSITY-FUNCTIONAL THEORY

KW - MANGANESE(II) PHTHALOCYANINE

KW - MOLECULAR SPINTRONICS

KW - THIN-FILMS

KW - COMPLEXES

KW - FERROMAGNETISM

KW - PORPHYRINS

KW - MODEL

U2 - 10.1103/PhysRevB.77.184403

DO - 10.1103/PhysRevB.77.184403

M3 - Journal article

VL - 77

JO - Physical review B

JF - Physical review B

SN - 1098-0121

IS - 18

M1 - 184403

ER -