期刊
PHYSICAL REVIEW B
卷 91, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.081101
关键词
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资金
- PRACE Grant [2012061116]
- IDRIS/GENCI Grant [2014096493]
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation effects in a nonperturbative way. Our variational ansatz accurately reproduces the structural properties of the two phases, and proves that even at temperature T = 0 K the system undergoes a first-order transition, with ab initio parameters which are seamlessly connected to the ones measured by experiment at finite T. We show that the transition is related to a complex rearrangement of the electronic structure, with a key role played by the p-f hybridization. The underlying mechanism unveiled by this work can hold in many Ce-bearing compounds, and more generally in other f -electron systems.
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