Abstract
These elements have the following crystal structures: S: orthorhombic, Se: monoclinic, Te: trigonal and Po: simple cubic. In this work we performed calculations in only the cubic structures and found that the lowest energy occurs in the simple cubic lattice. For Se and Te we indicate in the total energy diagram, the lowest energy corresponding to monoclinic and trigonal lattices [1]. Polonium is the only element in the periodic table that crystallizes in the simple cubic structure and we correctly predict it. We also present energy bands and DOS in the simple cubic lattice as well as TB parameters.
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Reference
J. Li, A. Ciani, H. Gayles, D.A. Papconstantopoulos, N. Kioussis, C. Grein, F. Aqariden, Non-orthogonal tight-binding model for tellurium and selenium. Philos. Mag. 93(23), 3216–3230 (2013)
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Papaconstantopoulos, D.A. (2015). Group 16 Elements: Chalcogens. In: Handbook of the Band Structure of Elemental Solids. Springer, Boston, MA. https://doi.org/10.1007/978-1-4419-8264-3_10
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DOI: https://doi.org/10.1007/978-1-4419-8264-3_10
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Publisher Name: Springer, Boston, MA
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