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Electronic and thermal properties of B2-type AlRE intermetallic compounds: A first principles study

✍ Scribed by Gitanjali Pagare; Vipul Srivastava; Sankar P. Sanyal; M. Rajagopalan

Publisher: Elsevier Science
Year: 2011
Tongue: English
Weight: 971 KB
Volume: 406
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2010.11.010

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✦ Synopsis

The ground state electronic structure and thermal properties of B 2 -type intermetallic compounds AlRE (RE: Pm, Sm, Eu, Tb, Gd and Dy) have been studied using a self-consistent tight-binding linear muffin-tin orbital (TB-LMTO) method at ambient as well as at high pressure. These compounds show metallic behavior under ambient condition. The band structure, total energy, density of states and ground state properties like lattice parameter, bulk modulus are calculated in the present work. The Debye-Gr üneisen model is used to calculate the Debye temperature and the Gr üneisen constant. The calculated results are in good agreement with the reported experimental and other theoretical results. The variation in the Debye temperature with pressure has also been reported. We present a detailed analysis of the role of f electrons of RE in the AlRE system.

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