The influence of different exchange-correlation potentials on the energy band structure of ScP
- 28 December 1979
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 12 (24) , 5441-5451
- https://doi.org/10.1088/0022-3719/12/24/015
Abstract
APW energy band-structure calculations on ScP have been carried out non-self-consistently for a variety of potentials in order to determine the sensitivity of the results to the exchange-correlation potential adopted. It is found that the X alpha vi, the Hedin-Lundqvist (1971-2), and the Wigner exchange-correlation potentials give very similar results. Additional calculations have been performed using various values of alpha for the P and the Sc atoms, and also using l-dependent alpha parameters.Keywords
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