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First principles calculations of Al‐rich RE (RE = Ho, Er, Tm and Yb) intermetallic compounds
Author(s) -
Srivastava Vipul,
Pagare Gitanjali,
Sanyal Sankar P.,
Rajagopalan M.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844352
Subject(s) - intermetallic , debye model , delocalized electron , bulk modulus , thermodynamics , lattice constant , ground state , density functional theory , condensed matter physics , materials science , debye , electronic structure , charge density , density of states , chemistry , computational chemistry , atomic physics , physics , diffraction , metallurgy , organic chemistry , alloy , quantum mechanics , optics
The electronic structure of nonmagnetic intermetallic AlRE (RE = Ho, Er, Tm and Yb) compounds, which crystallize in the CsCl‐type (B 2 ) structure, is studied by means of the self‐consistent tight binding linear muffin tin orbital method at ambient as well as at high pressure. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground‐state properties such as the equilibrium lattice parameter, the bulk modulus and the cohesive properties of these compounds are calculated. Interestingly, in AlTm and AlYb, f‐like electrons may get delocalized and show fluctuations in the total density of states. Thermal properties like Debye temperature and Grüneisen constants are estimated within the Debye–Grüneisen model. The results obtained are compared with the available experimental values and other theoretical results. We find good agreement between theory and experiment. The variation of Debye temperature with pressure is also studied. We also present electronic charge density plots to reveal bonding properties in the intermetallics under investigation. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)