Abstract
The purpose of the present paper is to report our non-relativistic Xα calculations of trigonal Te. In the self-consistent (SC) symmetrized OPW (SOPW) method used [1] both the valence states represented by SOPWs and the core states are included in the SC iteration. The only parameters entering into our calculations are the lattice constants a=0.44572 nm, u=0.11736 nm, c=0.5929 nm and the Xα-parameter α. Our SC α=1 band structure is quite similar to the SC pseudopotential one [2], Our bands are characteristically ∼0.2 eV broader and the gaps about the same amount narrower. Our rough α=2/3 density of states (DOS) histogram has two s, two p-bonding and one broader p-non-bonding peaks in agreement with earlier experience [2,4,5].
SC α=1 energy gap of Te. SCSOPW gap (full line) has been calculated using 235 SOPWs at each of the high symmetry points T, A, H, and K. SC pseudopotential gap (broken line) is outlined from [2]. VB and CB denote valence and conduction bands respectively. Integers label irreducible representations [1,3]
Valence α=2/3 DOS of Te. The histogram is based on the energy eigenvalues calculated at 64 symmetry independent k⃗-points of the irreducible segment of the first Brillouin zone. The final SCSOPW potential (seJ caption of Fig.1) and 159 OPWs/k⃗-point have been used. DOS is given in arbitrary units
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H.Isomäki, J.v.Boehm, P.Krusius, T.Stubb: to be published
P.Krusius, H.Isomäki, J.v.Boehm, T.Stubb: to be published
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v. Boehm, J., Isomäki, H., Krusius, P., Stubb, T. (1979). Self-consistent Ground State of Trigonal Tellurium. In: Gerlach, E., Grosse, P. (eds) The Physics of Selenium and Tellurium. Springer Series in Solid-State Sciences, vol 13. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-81398-6_3
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DOI: https://doi.org/10.1007/978-3-642-81398-6_3
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-81400-6
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