We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu2 (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu2 type) structure and found to be ductile in nature.
Skip Nav Destination
Research Article| May 06 2016
Structural, electronic and elastic properties of RERu2 (RE=Pr and Nd) Laves phase intermetallic compounds
AIP Conf. Proc. 1728, 020010 (2016)
Deepika Shrivastava, Sankar P. Sanyal; Structural, electronic and elastic properties of RERu2 (RE=Pr and Nd) Laves phase intermetallic compounds. AIP Conf. Proc. 6 May 2016; 1728 (1): 020010. https://doi.org/10.1063/1.4946060
Download citation file: