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A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of PrX (X=P, As)

✍ Scribed by B. Kocak; Y.O. Ciftci; K. Colakoglu; E. Deligoz


Book ID
113849752
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
915 KB
Volume
407
Category
Article
ISSN
0921-4526

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The lattice dynamics of room temperature tetragonal phase of CaFe 2 As 2 is studied by first-principles calculations based on the ab initio pseudopotential and plane wave basis. Phonon spectrum throughout the Brillouin zone is obtained using the density-functional perturbation theory within the line