Electronic Structure of Trigonal and Amorphous Se and Te and the Non-Empirical Calculation of Structural Properties
The nature of the covalent bond permits a localized description of electronic and structural properties of crystalline and amorphous semiconductors [l]. Studies of lattice dynamics [2,3] show that atomic restoring forces can be described quite well in terms of a few valence force constants suitably chosen to fit neutron scattering data, but there have been few attempts to calculate such force fields in solids from first principles. Similarly, molecular-orbital schemes have become popular in which the interactions between orbitals localized on atomic or bonding sites are selected empirically to fit photo-emission and optical data or the results of ab initio calculations. This report attempts to demonstrate that the electronic and structural properties of Se and Te may be calculated in a very simple way, starting from the electron wave functions and energy levels of the constituent atoms.
KeywordsElectron Wave Function Amorphous Semiconductor Phonon Dispersion Curve Valence Force Field Madingley Road
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