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Comparative DFT calculations on Bismuth-based compounds: new connection between optoelectronic properties and 209Bi and 51 V NMR and EFG

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Abstract

In this work, the structural, optoelectronic, nuclear magnetic resonance (NMR) and electric field gradient (EFG) of the pure BiCaVO5 and substituted by Mg and Cd atoms were studied by the first principle calculation. The generalized gradient approximation (GGA) with including spin–orbit (SO) coupling effects was used to calculate the band gap values. Indirect band gaps values of 3.27, 3.18 and 2.58 eV are calculated for BiMVO5 (M = Ca, Mg and Cd) compounds by GGA + SO, respectively. T he band gap values decrease by including spin–orbit interaction. The obtained results show that the M ions play a key role on the 209Bi and 51 V chemical shifts which confirm the optoelectronic properties. Calculated plasmon energies are 28.76, 22.87 and 22.48 eV for BiMVO5 (M = Ca, Mg and Cd) compounds, respectively. From the EFG spectra’s analysis, it is found that the dominant binding orbitals of BiMgVO5 compound are formed along the z direction at Bi sites with −56.76 × 1021 V/m2. The wide plasmon energy range makes these materials suitable for the high-performance optical devices.

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Acknowledgements

We thank Prof. Blaha from Vienna University of Technology, Austria, for his help in the use of Wien2k.

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Authors and Affiliations

  1. Faculty of Physics and Nuclear Engineering, Shahrood University of Technology, P. O. Box 3619995161, Shahrood, Iran

    F. Amiri-Shookoh & H. Tavakoli-Anbaran

  2. Department of Physics, Hakim Sabzevari University, 96179-76487, Sabzevar, Iran

    H. A. Rahnamaye Aliabad

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  1. F. Amiri-Shookoh
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Correspondence to H. A. Rahnamaye Aliabad.

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Amiri-Shookoh, F., Aliabad, H.A.R. & Tavakoli-Anbaran, H. Comparative DFT calculations on Bismuth-based compounds: new connection between optoelectronic properties and 209Bi and 51 V NMR and EFG. Indian J Phys 97, 797–807 (2023). https://doi.org/10.1007/s12648-022-02458-1

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