Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide
The influence of Mott-Hubbard electron-electron correlations on the electronic structure and structural stability of uranium dioxide (UO 2 ) has been analysed using the local spin-density approximation (LSDA) + U approach. We have found that the inclusion of a term describing the Hubbard on-site rep...
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Published in | Philosophical magazine. B, Physics of condensed matter. Structural, electronic, optical, and magnetic properties. Vol. 75; no. 5; pp. 613 - 628 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
Taylor & Francis Group
01.05.1997
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Online Access | Get full text |
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Summary: | The influence of Mott-Hubbard electron-electron correlations on the electronic structure and structural stability of uranium dioxide (UO
2
) has been analysed using the local spin-density approximation (LSDA) + U approach. We have found that the inclusion of a term describing the Hubbard on-site repulsion between 5f electrons results in a dramatic improvement in the description of the equilibrium electronic and magnetic structure of UO
2
for which conventional LSDA calculations incorrectly predict a non-magnetic metallic ground state. We have found that the presence of electron-electron correlations in the 5f band modifies the character of chemical bonding in the material, leading to a Heitler-London type of hybridization between the 5f orbitals and giving rise to a larger value of the equilibrium lattice constant in better agreement with experimental observations. |
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ISSN: | 1364-2812 1463-6417 |
DOI: | 10.1080/13642819708202343 |