The cerium α−γ 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=0K 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.
|Titolo:||Electronic origin of the volume collapse in cerium|
|Autori:||Devaux, N.; Casula, Michele; Decremps, F.; Sorella, Sandro|
|Data di pubblicazione:||2015|
|Numero di Articolo:||081101|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.91.081101|
|Appare nelle tipologie:||1.1 Journal article|