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High-pressure elasticity and lattice dynamics of Mg2La from first principles

✍ Scribed by Savaş Ağduk; Gökhan Gökoğlu

Book ID
116609050
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
411 KB
Volume
520
Category
Article
ISSN
0925-8388

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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