Magnetism of solid oxygen

DeFotis, G. C.

doi:10.1103/physrevb.23.4714

Cited by 177 publications

(64 citation statements)

References 91 publications

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“…The Weiss temperature generally represents the effective strength of the magnetic interaction in a paramagnetic system of localized spins. Assuming a temperature-dependent Weiss temperature, 1 we found that the calculated susceptibilities are consistent with ⍜ varying from 53 K at T = 54 K to 41 K at T =90 K (Table II), showing the same decreasing trend as the experimental data. 13 As shown in Fig.…”

Section: Thermal Magnetic Fluctuationssupporting

confidence: 72%

“…A comparison can be drawn between the structure in the liquid and that in the solid phase of ␥-O 2 . 1,48 The first shell of molecules in the liquid (until 5.3 Å) contains 13.0 molecules, quite close to the averaged number of molecules (13.5 molecules) occurring up to the third shell in ␥-O 2 . Furthermore, as shown in Fig.…”

Section: A Radial Distribution Functionsmentioning

confidence: 99%

“…1 The deviations result in a temperature dependent Weiss temperature, which could be explained by the formation of nonparamagnetic components in the liquid. The unpaired electrons in the ground state of the O 2 molecule could couple in a peculiar way to those of another nearby molecule, 15 leading to dimerization.…”

Section: Introductionmentioning

confidence: 99%

“…The low temperature crystal phases (the ␣, ␤, and ␥-phases) are known to show antiferromagnetic correlations. 1 High-pressure phases have also been studied in connection with metallization, structural phase transition, and magnetism. [2][3][4][5][6][7][8] Unlike for crystalline phases, the lack of long-range order in gaseous and liquid phases prevents a direct analysis of the structural and magnetic properties.…”

Section: Introductionmentioning

confidence: 99%

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Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Oda

Pasquarello

2004

Phys. Rev. B

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We perform first-principles molecular dynamics of liquid oxygen in which the magnetic structure evolves according to a generalized density-functional scheme allowing for noncollinear spin configurations. We investigate both structural correlations between the orientations of the molecular axes and magnetic correlations between the orientations of the molecular magnetic moments, demonstrating a clear relation between the local molecular configuration and the relative magnetic arrangement. The nuclear structure factor obtained from the simulation is found to agree well with the experimental one. The calculated magnetic structure factor shows antiferromagnetic correlations between molecules in the first shell, in accord with spin-polarized neutron scattering measurements. We observe the formation of dynamically coupled molecules, known as O 4 units, in which the molecular moments are aligned in an antiferromagnetic fashion. An analysis based on the life time of such units, revealed that in most cases the O 4 units occur as transient configurations during collisions. However, we also observed a small fraction of O 4 units surviving for relatively long periods. To account for electronic excitations which are missed in our density-functional scheme, we complement our description with a mean field model for the thermal fluctuations of the magnetic structure. The combined scheme is found to improve the description of the magnetic neutron structure factor and allows us to study the dependence of the magnetic susceptibility on temperature.

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Section: Thermal Magnetic Fluctuationssupporting

confidence: 72%

Section: A Radial Distribution Functionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Oda

Pasquarello

2004

Phys. Rev. B

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“…This assumption is physically reasonable because of the weakness of the van der Waals interactions. It is expected to hold even in solid O2 , where the "molecular" fine-structure term is responsible for the dominant magnetic aniso tropy in the antiferromagnetically ordered a-phase [13]. The analogous approximation was used success fully by Reuss and co-workers to fit the hyperfine levels of van der Waals complexes of H2 [14].…”

Section: Discussionmentioning

confidence: 99%

Effects of the potential anisotropy on the calculated fine-structure spectrum of O2He

Tennyson

Avoird

1984

Chemical Physics Letters

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Ro-vibrational-spin calculations are performed on the C^He van der Waals molecule using a recent empirical potentialenergy surface. All the bound states of the complex are presented, as are the fine-structure spectrum and weak-field Zee man splittings of the low-lying states. The K4 anisotropic term is sometimes found to have a significant («10%) effect, whilst that of the higher anisotropic terms is negligible (< 1 %).

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Funktionale poröse Koordinationspolymere

2004

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Die Chemie der Koordinationspolymere hat sich in den vergangenen Jahren rasant entwickelt. Strukturen aus einer Vielzahl molekularer Bausteine mit unterschiedlichen Wechselwirkungen sind mittlerweile zugänglich. Die nächste Stufe ist die chemische und physikalische Funktionalisierung dieser Architekturen durch Einstellung ihrer Porositäten. Dieser Aufsatz konzentriert sich auf drei Aspekte von Koordinationspolymeren: 1) Anwendung von Kristall‐Engineering zum Aufbau poröser Gerüste aus Konnektoren und Linkern (“Nanospace‐Engineering”), 2) Charakterisierung und Katalogisierung porös‐struktureller Funktionalität für Anwendungen in Speicherungs‐, Austausch‐, Trennprozessen etc. und 3) porös‐strukturelle Funktionalität auf der Basis dynamischer Kristallumwandlungen durch Gastmoleküle oder physikalische Reize. Ziel ist es, den aktuellen Stand der Forschung zur Chemie und Physik von und in den Mikroporen poröser Koordinationspolymere vorzustellen.

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Magnetism of solid oxygen

Cited by 177 publications

References 91 publications

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Noncollinear magnetism in liquid oxygen: A first-principles molecular dynamics study

Effects of the potential anisotropy on the calculated fine-structure spectrum of O2He

Funktionale poröse Koordinationspolymere

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