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Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X=Ir, Pd, Pt and Rh): An ab initio study

✍ Scribed by Arıkan, N.; İyigör, A.; Candan, A.; Uğur, Ş.; Charifi, Z.; Baaziz, H.; Uğur, G.

Book ID: 121660042
Publisher: Elsevier Science
Year: 2013
Tongue: English
Weight: 941 KB
Volume: 79
Category: Article
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2013.07.041

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## Abstract The B1 (NaCl) and B2 (CsCl) structure of rare‐earth monochalcogenides XY (X = La, Ce, Eu, and Y = S, Se, and Te) were investigated with the full‐potential linearized‐augmented plane wave (FP‐LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice