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.

Related news

Kuva: Tuomas Uusheimo.
Research & Art Published:

EURO2022 conference to be hosted by Aalto University

Largest European conference in operations research and management science to be hosted in Otaniemi in July 2022
Falling Walls
Research & Art Published:

Win a trip to Berlin with ideas pitching competition

Falling Walls Lab Finland submission period closes soon, enter your research or business idea to be in a chance to compete in the international final
Matias Palva. Kuva: Mikko Raskinen.
Research & Art Published:

Matias Palva, Professor of Brain Signal Analytics, studies the mechanisms of the human mind and brain diseases

Understanding the brain mechanisms behind the diseases is important when developing targeted treatments
Nanocellulose bicycle Photo: Eeva Suorlahti
Cooperation, Press releases, Research & Art Published:

Tomorrow's Sustainable Lifestyles Showcased in Otaniemi

One of Helsinki Design Week's main events, Designs for a Cooler Planet, will showcase Aalto University's cross-cutting future prototypes, such as a nanocellulose bicycle, microbial headphones and Ioncell clothes
  • Published:
  • Updated:
Share
URL copied!