Theoretical studies of the high pressure phases in cerium
- 14 October 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 67 (16) , 2215-2218
- https://doi.org/10.1103/physrevlett.67.2215
Abstract
We present full potential linear-muffin-tin-orbital calculations based on the local-density approximation, which reproduce the T=0 phase diagram of cerium (Ce), including the volumes and transition pressures for both the α→α’, and the α’→bct transitions. The α→α’ transition is largely determined by a balance of two competing terms: a Madelung term and a 4f one-electron term. The α’→bct transition is driven by both 4f and 5d partial-wave contributions. This is the first successful, ab initio calculation of a crystallographic (T=0) phase diagram of an f-electron system.Keywords
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