News

Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization

New paper on the phase transition in cerium published in Physical Review B 93, 075153 (2016)
The electron density difference between the α and the Ɣ phase exhibits an f-orbital shape and shows that the f-electrons in the Ɣ phase are more localized than in the α phase.

Our new paper on "Density functional theory study of the α−γ phase transition in cerium: Role of electron correlation and f-orbital localization" just appeared in Physical Review B (http://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.075153). We study the phase transition  and the associated volume collapse in cerium with the random-phase approximation, an advanced density functional. Our results suggest that the phase transition should already occur at zero temperature, and therefore could be directly related to the hybridization between f states. The localization or delocalization of the f-states is an outcome of the calculations and is not require as an input.

  • Published:
  • Updated:
Share
URL copied!

Related news

Photo showing Tuomas Rossi
Research & Art Published:

Tuomas Rossi awarded Academy of Finland Postdoctoral Grant

Tuomas Rossi, a Marie Curie Fellow at Chalmers University, was awarded an Academy Postdoctoral Grant to work in the CEST group at the Department of Applied Physics.
kaksi miestä seisoo pihanurmella keskustelemassa parvekkeella olevan vanhuksen kanssa
Cooperation, Incidents, Research & Art Published:

Photographs of everyday life during corona times

In the State of Emergency 2020 project, nearly 180 photographers capture life at home and in quiet cities during the exceptional times.
Jaana Vapaavuori
Research & Art Published:

Young Researcher of the Year develops multifunctional materials

The Finnish Foundation for Technology Promotion has named Assistant Professor Jaana Vapaavuori as Young Researcher of the Year for 2020. Vapaavuori's work is guided by design thinking and the optimal utilisation of resources.
The picture shows Professor Henri Schildt. Photo: Mortti Saarnia / Aalto University.
Research & Art Published:

Professor Henri Schildt: 'Strategic leadership is particularly important during this global crisis'

The Coronavirus pandemic is putting great strain on companies and their employees alike. Moments like these create unique demands for inspired and bold leadership. Academic research provides insights into the organizational and strategic challenges posed by crises. Here are some central ideas that can help strategic leaders weather the storm.