Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

Deepika Shrivastava; Sankar P. Sanyal

doi:10.4028/www.scientific.net/JMNM.28.1

Paper Titles

Preface

Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound
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A Density Functional Prediction on Phase Stability, Optical, Elastic and Thermal Properties of Metallic CuZr Intermetallic Compound
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Structural, Electronic and Elastic Properties of CeTl Intermetallic Compound

Abstract:

The structural, electronic and elastic properties of CeTl with CsCl-type B₂ structure have been investigated using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The ground state properties such as lattice constant, bulk modulus and pressure derivative of bulk modulus have been calculated which are in good agreement with available experimental data. The band structure and density of state depict that 4f electrons of Ce element have dominant character in electronic conduction and are responsible for metallic character of CeTl. The charge density plot reveals that the metallic as well as ionic bonding exist between Ce and Tl atoms. The calculated elastic constants indicate that CeTl is mechanically stable in cubic B₂ phase and found to be ductile in nature.

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Periodical:

Journal of Metastable and Nanocrystalline Materials (Volume 28)

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1-4

DOI:

https://doi.org/10.4028/www.scientific.net/JMNM.28.1

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Online since:

December 2016

Authors:

Deepika Shrivastava, Sankar P. Sanyal

Keywords:

Charge Density Plots, Density of States, Ductility, Elastic Properties, First-Principles Calculations

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