Premium
The self‐consistent electronic structure of trigonal selenium
Author(s) -
Krusius P.,
von Boehm J.,
Stubb T.
Publication year - 1975
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220670217
Subject(s) - trigonal crystal system , ab initio , formalism (music) , electronic band structure , band gap , selenium , chemistry , valence (chemistry) , valence band , ab initio quantum chemistry methods , conduction band , electronic structure , atomic physics , lattice constant , charge density , effective mass (spring–mass system) , condensed matter physics , computational chemistry , physics , crystal structure , crystallography , quantum mechanics , molecule , electron , art , musical , organic chemistry , diffraction , visual arts
The ab initio self‐consistent energy band structure of trigonal selenium based on the Hartree‐Fock‐Slater formalism has been determined with the self‐consistent symmetrized OPW method (SCSOPW). The influence of lattice constants, exchange potential, and relativistic effects is discussed. The density of states and effective mass components have been determined. Valence band triplet charge densities are presented for discussions of bonding properties. X‐ray form factors have also been evaluated. The determined properties are satisfactory except for the optical gap.