期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 29, 期 13, 页码 2079-2087出版社
WILEY
DOI: 10.1002/jcc.21023
关键词
first-principles calculations; actinides; uranium nitride
资金
- European Social Fund (ESF)
- EC Framework 7 EURATOM
LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band structure and magnetic structure at low temperatures. All calculations indicate mixed metallic-covalent chemical bonding in UN crystal with U5f states near the Fermi level. On the basis of the experience accumulated in UN bulk simulations. we compare the atomic and electronic structure as well as the formation energy for UN(001) surface calculated on slabs of different thickness using both DFT approaches. (C) 2008 Wiley Periodicals, Inc.
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