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First principle study of the structural and electronic properties of Nihonium

Published online by Cambridge University Press:  11 March 2020

Samuel A. Atarah ,
Martin N . H. Egblewogbe  and
Gebreyesus. G Hagoss
Samuel A. Atarah*
Affiliation:
School of Physical And Mathematical Science, Department of Physics, University of Ghana. Legon, Ghana
Martin N . H. Egblewogbe
Affiliation:
School of Physical And Mathematical Science, Department of Physics, University of Ghana. Legon, Ghana
Gebreyesus. G Hagoss
Affiliation:
School of Physical And Mathematical Science, Department of Physics, University of Ghana. Legon, Ghana
*
*S. A. Atarah, E-mail: saatarah@ug.edu.gh
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Abstract

Nihonium, Nh, is one of the newly synthesized elements. It has a high atomic number of 113, putting it in the same group as thallium, Tl. The properties of this element are largely unknown, and it is of interest to assess its (hypothetical) properties in the solid state. Elements in the same group of the periodic table as Nh are known to form binary and even tertiary compounds that have important semiconductor properties. This also makes studies on Nh attractive. We performed an ab initio computational study of its electronic structure adopting the local density and generalized gradient approximations for the exchange-correlation potential. The energy band diagrams, the total energies per volume of unit cells and density of states of Nh were compared to the known experimental and theoretical properties of elemental Tl , which lies in the same column above Nh in the periodic table. Within the limits of density-functional theory, it was found that solid Nh is expected to be a metal that is most stable in a hexagonal close packing structure.

Keywords

simulationelectronic structure
Type
Articles
Information
MRS Advances , Volume 5 , Issue 23-24: African Materials Research Society 2019 , 2020 , pp. 1175 - 1183
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Copyright
Copyright © Materials Research Society 2020

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References

Myers, W. D. & Swiatecki, W.J. Nuc. Phys. 81 (1966).Google Scholar
Preston, M. A.Physics of the Nucleus (Addison-Wesley, 1962).Google Scholar
Kosuke, M.et al. Experiment on the Synthesis of Element 113 in the Reaction 209 Bi(70Zn,n)278 113. J. of the Phys. Soc. Japan. 10, 2593 –2596 (2004).Google Scholar
Seaborg, G. T.Transuranium element (chemical element) (2006).Google Scholar
Hoffman, C. D., Lee, D. M., & Valeria, P., Transactinides and the future elements (3rd ed) Chemistry of the Actinide and Transactinide Elements. eds. Elderlstein, M. N., Jean, F. 2006, Dordrecht: Springer Science Business Media. ISBN : 14020-3555-1Google Scholar
Giannozzi, P. J.Phys.: Condens. Matter 21. <http://www.quantum-espresso.org> (2009).+(2009).>Google Scholar
P Perdew, J., Chevary, J.A., H Vosko, S., Jackson, K.A., K Pederson, M., and Fiolhais, C.. Phys. Rev B (46), 6671 (1992).CrossRefGoogle Scholar
Corso, A. D.Pseudo-potential for Nh. v.5.1.1 (2006).Google Scholar
Kittel, Charles (2005), Introduction to solid state physics, 8th Ed. Wiley, CA, USA, 2004, ISBN-13: 978-0471415268.Google Scholar
Ament, M. A. E. A. & de Vroomen, A.Electronic structure and optical properties of thallium. J. Phys. F: Metal Phys. 7, 97–104 (1977).CrossRefGoogle Scholar
Monkhorst, H. J. & Pack, J. D.Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (12 1976).CrossRefGoogle Scholar
Chadi, D. J. & Cohen, M. L.Special Points in the Brillouin Zone. Phys. Rev. B 8, 5747–5753 (12 1973).CrossRefGoogle Scholar
Noffsinger, J. & Cohen, M. L.Electronic and structural properties of ununquadium from first principles. Phys. Rev. B 81, 073110–1 073110–3 (2010).CrossRefGoogle Scholar
Ahmed, M. H. H, Zaoui, A., Ferhat, M., & Ahuja, Rajeev. Revisiting the ground state phase stability of super-heavy element Flerovium, Cogent Physics 4 (2017).Google Scholar
Yin, M. T. & Cohen, M. L.Theory of static structural properties, crystal stability, and phase transformations: Application to Si and Ge. Phys. Rev. B 26, 5668 –5681 (1982).CrossRefGoogle Scholar
Holtman, P. M., Jan, J.-P. & Skriver, H. L.Band structure of thallium by the LMTO method. J. Phys. F: Met. Phys. 7, 635 (1977).Google Scholar