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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1141Structural, Electronic and Elastic Properties of...

Structural, Electronic and Elastic Properties of Neptunium Bismuthide (NpBi)

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Abstract:

The electronic, elastic and mechanical properties of neptunium bismuthide have been studied systematically using first principles density functional theory within generalized gradient approximation. Ground state properties such as lattice constant (a₀), bulk modulus (B), its pressure derivative (B′) and elastic constants are calculated. The present results are in good agreement with the experimental and other available theoretical results. Poisson’s ratio (σ), Young’s moduli (E), shear moduli (G_H) and the ratio of elastic anisotropy factor (A) are also estimated.

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Periodical:

Advanced Materials Research (Volume 1141)

Pages:

180-183

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1141.180

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Online since:

August 2016

Authors:

Chandrabhan Makode*, Mahendra Aynyas, Jagdeesh Pataiya, Archana Singh, Sankar P. Sanyal

Keywords:

Density Functional Theory, Electronic Band Structure, Structural Phase Transition

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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