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transition in cerium from first principles

✍ Scribed by Bieder, J.; Amadon, B.


Book ID
127013317
Publisher
The American Physical Society
Year
2014
Tongue
English
Weight
325 KB
Volume
89
Category
Article
ISSN
1098-0121

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We present a first-principles study of the phase transition and lattice dynamics of Ce within the framework of the density functional theory using the GGA +U method. Our calculated results denote that under pressure the transition path is a-Ce (fcc)-a 00 -Ce (monoclinic, with two atoms per unit cell

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