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Electronic energy-structure calculations for orthorhombic InI single crystals

Content Provider	Scilit
Author	Kolinko, M. I.
Copyright Year	1994
Description	Journal: Journal of Physics: Condensed Matter Electronic and ground-state properties of indium iodide in the orthorhombic TlI-type structure (space group D_{2h}$^{17}$) are reported. These properties are derived from the one-particle Kohn-Sham equations in the local-density approximation. The ab initio norm-conserving nonlocal pseudopotential of Bachelet, Hamann and Schluter is used. The corresponding calculational technique is described briefly. Analytical expressions for the matrix elements are obtained. Results are presented for the valence and conduction band energies, densities of states, effective masses and charge densities. In terms of these, a consistent explanation of various experimental measurements of InI single crystals has been obtained. Furthermore, by examining the orbital character and the calculated charge densities of various states, the origin of the bonding in indium iodide has been determined.
Related Links	http://iopscience.iop.org/article/10.1088/0953-8984/6/1/019/pdf
Ending Page	202
Page Count	20
Starting Page	183
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/0953-8984/6/1/019
Journal	Journal of Physics: Condensed Matter
Issue Number	1
Volume Number	6
Language	English
Publisher	IOP Publishing
Publisher Date	1994-01-01
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Condensed Matter Physics Ground State Single Crystal Effective Mass Kohn Sham Charge Density Local Density Approximation
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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