Theoretical Aspects of the Charge Density Wave in Uranium

Journal Article · Thu Oct 01 04:00:00 EDT 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.81.2978· OSTI ID:662282

Fast, L; Eriksson, O; Johansson, B; Nordstroem, L ^[1]; Eriksson, O; Wills, J M; Straub, G; Roeder, H ^[2]

---

1. Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530 75121, Uppsala (Sweden)
2. Center of Materials Science and Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87544 (United States)

Using a first principles total energy method, we have reproduced the observed charge density wave (CDW) state of {alpha} -uranium (called {alpha}{sub 1} ). This CDW is found to be a result of a Peierls-like transition, i.e., by opening of partial gaps at the Fermi level. The part of the Fermi surface affected by the distortion shows a strong nesting of fairly narrow f bands. In addition we suggest that the slightly modified {alpha}{sub 1} CDW state, which is called {alpha}{sub 2} and is observed by cooling the {alpha}{sub 1} phase, is caused by a closely related mechanism, namely, by a nesting of the Fermi surface in the b direction. This is consistent with the observed CDW ordering. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 662282
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 14 Vol. 81; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CHARGE DENSITY
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
FERMI LEVEL
PHASE TRANSFORMATIONS
URANIUM