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Effect of exchange-correlations and pseudopotentials on the structural and cohesive properties of fundamental refractory metals (Nb, Mo, Ta, W and Re)

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Abstract

The effect of exchange–correlation (XC) and pseudopotentials in the density functional theory (DFT)-based calculations of lattice constants and cohesive energies for five fundamental refractory metals niobium (Nb), molybdenum (Mo), tantalum (Ta), tungsten (W) and rhenium (Re) has been studied. The LDA and PBEsol XCs show an over prediction of cohesive energies by 12–23% and 2–12% respectively, when compared to the experimental results. PBE XCs produce little underestimated (2–9%) cohesive energies for Nb, Mo, W and Re with only the exception of Ta; where it overpredicts the experimental value by 2%. Whereas for the equilibrium lattice parameter, our computed values are in good agreement with the reported values, an over or under-binding of only 1–2% has been observed.

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Effect of different correlation functionals on cohesive energy of refractory metals

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Data availability statement

The datasets generated during and/or analyzed during the current study are available from the corresponding author upon reasonable request.

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Acknowledgements

Author would like to acknowledge the Vice-Principal, Principal, and the management of Dhanalakshmi Srinivasan College of Engineering and Technology (DSCET) for motivation and support. Special thanks to Mrs. S. Muthuselvi and Dr. R. Gayathri for their continuous support. Finally, author would like to acknowledge Dr. Chanchal Ghosh for many useful discussions on several occasions. This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

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  1. Department of Physics, Dhanalakshmi Srinivasan College of Engineering and Technology, Mamallapuram, Chennai, Tamil Nadu, 603104, India

    Sutapa Ghosh

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Ghosh, S. Effect of exchange-correlations and pseudopotentials on the structural and cohesive properties of fundamental refractory metals (Nb, Mo, Ta, W and Re). Eur. Phys. J. B 96, 57 (2023). https://doi.org/10.1140/epjb/s10051-023-00529-8

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