Ab initio studies of magnetism in the organic radical p-NPNN

M I J  Probert; A J  Fisher

Ab initio studies of magnetism in the organic radical p-NPNN

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

We present the first ab initio calculations of the internal magnetic field of a molecular magnet using a modified Ewald method. We apply this to both the beta-phase and gamma-phase forms of the organic radical para-nitrophenyl nitronyl nitoride (p-NPNN). The beta-phase is known to exhibit molecular ferromagnetism, whilst the gamma-phase is antiferromagnetic. These results are of particular relevance to the interpretation of muon spin-rotation (mu(+)SR) experiments, where the muon acts as a local probe of the internal magnetic field. As further guidance to the interpretation of such experiments, we also calculate the isotropic hyperfine constant for implanted muons.

Original language	English
Pages (from-to)	3635-3645
Number of pages	11
Journal	Journal of physics : Condensed matter
Volume	9
Issue number	17
Publication status	Published - 28 Apr 1997

Keywords

NITROPHENYL NITRONYL NITROXIDE
MU-SR
FERROMAGNETISM
LATTICES
CRYSTAL
SYSTEMS
MUONS

Cite this

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title = "Ab initio studies of magnetism in the organic radical p-NPNN",

abstract = "We present the first ab initio calculations of the internal magnetic field of a molecular magnet using a modified Ewald method. We apply this to both the beta-phase and gamma-phase forms of the organic radical para-nitrophenyl nitronyl nitoride (p-NPNN). The beta-phase is known to exhibit molecular ferromagnetism, whilst the gamma-phase is antiferromagnetic. These results are of particular relevance to the interpretation of muon spin-rotation (mu(+)SR) experiments, where the muon acts as a local probe of the internal magnetic field. As further guidance to the interpretation of such experiments, we also calculate the isotropic hyperfine constant for implanted muons.",

keywords = "NITROPHENYL NITRONYL NITROXIDE, MU-SR, FERROMAGNETISM, LATTICES, CRYSTAL, SYSTEMS, MUONS",

author = "Probert, {M I J} and Fisher, {A J}",

year = "1997",

month = apr,

day = "28",

language = "English",

volume = "9",

pages = "3635--3645",

journal = "Journal of physics : Condensed matter",

issn = "0953-8984",

publisher = "IOP Publishing",

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}

TY - JOUR

T1 - Ab initio studies of magnetism in the organic radical p-NPNN

AU - Probert, M I J

AU - Fisher, A J

PY - 1997/4/28

Y1 - 1997/4/28

N2 - We present the first ab initio calculations of the internal magnetic field of a molecular magnet using a modified Ewald method. We apply this to both the beta-phase and gamma-phase forms of the organic radical para-nitrophenyl nitronyl nitoride (p-NPNN). The beta-phase is known to exhibit molecular ferromagnetism, whilst the gamma-phase is antiferromagnetic. These results are of particular relevance to the interpretation of muon spin-rotation (mu(+)SR) experiments, where the muon acts as a local probe of the internal magnetic field. As further guidance to the interpretation of such experiments, we also calculate the isotropic hyperfine constant for implanted muons.

AB - We present the first ab initio calculations of the internal magnetic field of a molecular magnet using a modified Ewald method. We apply this to both the beta-phase and gamma-phase forms of the organic radical para-nitrophenyl nitronyl nitoride (p-NPNN). The beta-phase is known to exhibit molecular ferromagnetism, whilst the gamma-phase is antiferromagnetic. These results are of particular relevance to the interpretation of muon spin-rotation (mu(+)SR) experiments, where the muon acts as a local probe of the internal magnetic field. As further guidance to the interpretation of such experiments, we also calculate the isotropic hyperfine constant for implanted muons.

KW - NITROPHENYL NITRONYL NITROXIDE

KW - MU-SR

KW - FERROMAGNETISM

KW - LATTICES

KW - CRYSTAL

KW - SYSTEMS

KW - MUONS

M3 - Article

SN - 0953-8984

VL - 9

SP - 3635

EP - 3645

JO - Journal of physics : Condensed matter

JF - Journal of physics : Condensed matter

IS - 17

ER -