First Principles Study of Structural and Electronic Properties of ErX (X=Cu, Ag and Au) Intermetallics

Abstract:

The electronic structures, densities of states and Fermi surfaces of ErX (X = Cu, Ag and Au) intermetallic compounds are studied using full potential linear augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) for the exchange-correlation functional. The total energies are computed as a function of volume and fitted to the Birch equation of state. The ground state properties such as equilibrium lattice constants (a₀), bulk modulus (B) and pressure derivative of bulk modulus (B') and density of states at the Fermi level N (E_F) are calculated. The states at the Fermi level (E_F) are dominated by Er ‘d’ states with significant contribution of ‘p’ and ‘d’ states of X. We have also plotted charge density and Fermi surface to study the bonding properties of ErX compounds.

• Periodical: Advanced Materials Research (Volume 1141)
• Pages: 77-83
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1141.77
• Online since: August 2016
• Authors: Mani Shugani*, Mahendra Aynyas, Harsha Pawar, Sankar P. Sanyal
• Keywords: Bulk Modulus, Charge Density, Electronic Structure, Generalized Gradient Approximation, Lattice Constant

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