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First principles study on lattice dynamics, thermodynamics and elastic properties of Na 2 Te under high pressure

✍ Scribed by Zhang, Xudong; Ying, Caihong; Ma, He; Shi, Guimei; Li, Zhijie

Book ID
121485626
Publisher
Royal Swedish Academy of Sciences
Year
2013
Tongue
English
Weight
227 KB
Volume
88
Category
Article
ISSN
0031-8949

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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