M I Kolinko 1994 J. Phys.: Condens. Matter 6 183 doi:10.1088/0953-8984/6/1/019
M I Kolinko
Show affiliationsElectronic and ground-state properties of indium iodide in the orthorhombic TlI-type structure (space group D2h17) 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.
71.20.Gj Other metals and alloys
71.18.+y Fermi surface: calculations and measurements; effective mass, g factor
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 1 (3 January 1994)
M I Kolinko 1994 J. Phys.: Condens. Matter 6 183
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