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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1141Ab Initio Study of Structural Phase Transition and...

Ab Initio Study of Structural Phase Transition and Electronic Properties in Samarium (Sm) Compounds

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Abstract:

The electronic structure and high pressure structural phase transition of SmTe and SmPo have been studied by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is obtained and it is found that these compounds are stable in NaCl-type (B₁-phase) structure and transform to CsCl-type (B₂-type) structure. The transition pressure of SmTe and SmPo are found to be 6.6 GPa and 8.6 GPa respectively. We have also calculated lattice parameter (a₀), bulk modulus (B₀), band structure (BS) and density of states (DOS). From energy band diagram, we observed that these compounds exhibit weakly metallic behaviour. The calculated values of lattice parameter and bulk modulus agree well with the available data.

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Periodical:

Advanced Materials Research (Volume 1141)

Pages:

184-189

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1141.184

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Online since:

August 2016

Authors:

Yeshvir Singh Panwar, Mahendra Aynyas, Jagdeesh Pataiya, Sankar P. Sanyal

Keywords:

Electronic Band Structure, High-Pressure, Metallic, Structural Phase Transition

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© 2016 Trans Tech Publications Ltd. All Rights Reserved

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