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Density functional benchmark studies on structure and energetics of 3d transition metal mononitrides

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Abstract

We report the results of a benchmarking study on generalized gradient approximation (GGA), meta-GGA, hybrid GGA, and hybrid meta-GGA density functional theory (DFT) methods for 3d transition metal mononitrides (\(3d\hbox {-TMNs}\)). The selected DFT functionals are, B97-D, BLYP, BP91, MPW91, PBE96, PW91, M06-L, B3LYP, B97, BHandH, PBE0, M05, M05-2X, M06, M06-2X, M06-HF and TPSSh. The performances of these DFT functionals are assessed by calculating the bond distance, harmonic vibrational frequency and atomization energy of \(3d\hbox {-TMNs}\). The results are compared with the available experimental and high-level ab initio results. The calculated results show that MPW91, M06-L, and B3LYP functionals provide better results than the other functionals that are taken in this study. In general, the functionals with significant Hartree–Fock exchange show poor performance in most of the \(3d\hbox {-TMNs}\). Hence, these functionals are not recommended for the studies of structure and energetics in \(3d\hbox {-TMNs}\).

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SYNOPSIS The performance of seventeen DFT functionals for the structure and energetics of eight \(3d\hbox {-TMNs}\) are assessed. It is noted that the MPW91, M06-L, and B3LYP functionals show good performance for both structure and energetic properties of \(3d\hbox {-TMNs}\). The functionals with significant Hartree–Fock exchange show poor performance in \(3d\hbox {-TMNs}\).

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Acknowledgements

The authors (S.P and S.S) are thankful to the Science and Engineering Research Board (DST), Govt. of India, for the financial support in the form of the project (YSS/2015/001311). N.K.M is thankful to Kalasalingam Academy of Research and Education (Deemed to be University) for the internship through SSVIP programme.

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  1. Department of Physics and International Research Centre, Kalasalingam Academy of Research and Education (Deemed to be University), Krishnankoil, Tamil Nadu, 626 126, India

    Selvarengan Paranthaman, Suresh Sampathkumar & N K Murugasenapathi

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  1. Selvarengan Paranthaman
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  2. Suresh Sampathkumar
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  3. N K Murugasenapathi
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Correspondence to Selvarengan Paranthaman.

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Paranthaman, S., Sampathkumar, S. & Murugasenapathi, N.K. Density functional benchmark studies on structure and energetics of 3d transition metal mononitrides. J Chem Sci 130, 164 (2018). https://doi.org/10.1007/s12039-018-1564-7

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