Abstract
Density functional theory is a more recent approach for treating a many-particle system. In practice this theory is applied by using local density approximations. Applications to atoms provide ionization potentials or electron densities which agree well with experiments or with other theories. Different exchange-correlation potentials and their effects on properties of atoms, molecules, and solids have been discussed by several authors in literature, thus only some important results are summarized here. Then we emphasize applications to solids and focus on electron densities in various compounds (TiC, TiN, TiO, MgO, and NaF), where we discuss differences in the chemical bonding. An attempt is made to interpret band-structure results in a molecular-orbital language in order to bridge the gap between the physicist’s band picture and the chemist’s bond picture.
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© 1984 Springer Science+Business Media New York
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Schwarz, K., Blaha, P. (1984). Electron Densities in Solid Compounds. In: Dahl, J.P., Avery, J. (eds) Local Density Approximations in Quantum Chemistry and Solid State Physics. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-2142-0_29
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DOI: https://doi.org/10.1007/978-1-4899-2142-0_29
Publisher Name: Springer, Boston, MA
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