449. Magnetochemistry of the heaviest elements. Part II. The oxides of uranium

Dawson, J.K.; Lister, M. W.

doi:10.1039/jr9500002181

Cited by 27 publications

(13 citation statements)

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“…[1][2][3] Experimental measurements of the AnO2 are therefore complicated not only by their radiogenic nature, [1][2][3] but also due to the inhomogeneity of samples. [4][5][6][7][8][9] Computational techniques, however, offer a complementary method to circumvent many of these problems and obtain detailed insight into AnO2 structures and properties.…”

Section: Introductionmentioning

confidence: 99%

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Pegg¹,

Shields²,

Storr³

et al. 2018

Preprint

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The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic groundstate, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R3 ̅m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.

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Section: Introductionmentioning

confidence: 99%

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Pegg¹,

Shields²,

Storr³

et al. 2018

Preprint

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“…Biltz and Mueller^^' were the first to study in detail systenns of oxygen connposition greater than UO2, and their data have been copiously quoted throughout the chemical literature. More recent investigations^'*' ^' ^ ' • ^6, 55, 24,59,19,30 )have yielded considerable new information about the system, while comprehensive surveys and reports\3D.7) have appeared in the literature within the last few years. A connplete X-ray diffraction study of unit cell structures and dimensions of all known oxides of uraniiim has been carried out by Rundle, et al^^°) Recent controversy has arisen concerning the existence of the solid monoxide UO.…”

Section: A the Oxides Of Uraniunnmentioning

confidence: 99%

“…(19), and the specific way in which each of these conditions was fulfilled is reserved for a later section of this thesis. Some discussion should be given, at this tinne to the rennaining conditions.…”

Section: Figure 2 Effusion Through a Thin-edged Orifice And The Cosinmentioning

confidence: 99%

THE HIGH TEMPERATURE, HIGH VACUUM VAPORIZATION AND THERMODYNAMIC PROPERTIES OF URANIUM DIOXIDE (thesis)

Ackermann¹

1955

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“…[2][3][4] Experimental measurements of the AnO2 are therefore complicated not only by their radiogenic nature, [2][3][4] but also due to the inhomogeneity of samples. [5][6][7][8][9][10] Computational techniques, however, offer a complementary method to circumvent many of these problems and obtain detailed insight into AnO2 structures and properties.…”

Section: Introductionmentioning

confidence: 99%

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Pegg¹,

Shields²,

Storr³

et al. 2018

Preprint

View full text Add to dashboard Cite

The magnetic structure of the actinide dioxides (AnO2) remains a subject of intense research and is key to the development of high-accuracy computational models. A low-temperature experimental investigation of the magnetic ground-state is complicated by thermal energy released from the radioactive decay of the actinide nuclei. To establish the magnetic groundstate, we have employed high-accuracy computational methods to systematically probe different magnetic structures. A transverse 1k antiferromagnetic ground-state with Fmmm (No. 69) crystal symmetry has been established for UO2, whereas a ferromagnetic (111) ground-state with R3 ̅ m (No. 166) has been established for NpO2. This has a profound impact on future computational investigations. Band structure calculations have been performed to analyse these results.

show abstract

449. Magnetochemistry of the heaviest elements. Part II. The oxides of uranium

Cited by 27 publications

References 0 publications

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

THE HIGH TEMPERATURE, HIGH VACUUM VAPORIZATION AND THERMODYNAMIC PROPERTIES OF URANIUM DIOXIDE (thesis)

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

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