Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

Basant Roondhe, Deepak Upadhyay, Narayan Som, Sharad B. Pillai, Satyam Shinde, Prafulla K. Jha
  • Journal of Electronic Materials, January 2017, Springer Science + Business Media
  • DOI: 10.1007/s11664-016-5247-1

What is it about?

First principles calculations based on density functional theory have been performed to investigate the structural, electronic, and dynamical properties of curium monopnictides using the plane wave method within local density and generalized gradient approximations. There is a good agreement in the case of lattice parameter, bulk modulus and magnetic moment. The electronic density of states shows a metallic behaviour for these compounds. The finite value of magnetic moment indicates magnetism in these compounds. The first time for reported phonon dispersion curves show that the considered CmX compounds in rock salt phase are dynamically stable

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http://dx.doi.org/10.1007/s11664-016-5247-1

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