title: γ-α isostructural transition in cerium.
abstract: We present zero-temperature first-principles calculations of elemental cerium and we compute its pressure-volume phase diagram within a theoretical framework able to describe simultaneously both the α and the γ phases. A surprising result revealed by our study is the presence of a clear signature of the transition at zero temperature and that this signature can be observed if and only if the spin-orbit coupling is taken into account. Our calculations indicate that the transition line in the pressure-temperature phase diagram of this material has a low-T critical point at negative pressures, placed very close to zero temperature. This suggests that cerium is very close to being "quantum critical," in agreement with recent experiments.
authors.affiliation: Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08856-8019, USA.
authors.forename: Nicola
authors.initials: N
authors.lastname: Lanatà
authors.forename: Yong-Xin
authors.initials: YX
authors.lastname: Yao
authors.forename: Cai-Zhuang
authors.initials: CZ
authors.lastname: Wang
authors.forename: Kai-Ming
authors.initials: KM
authors.lastname: Ho
authors.forename: Jörg
authors.initials: J
authors.lastname: Schmalian
authors.forename: Kristjan
authors.initials: K
authors.lastname: Haule
authors.forename: Gabriel
authors.initials: G
authors.lastname: Kotliar