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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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