FEATURES OF THE VALENCE ELECTRON CHARGE DISTRIBUTION IN LiBIIXV CRYSTALS
Yu. M. Basalaev, M. V. Starodubtseva
Kemerovo State University, Kemerovo, Russia
Keywords: функционал плотности, метод подрешеток, сфалерит, полухейслеровское соединение, разностная плотность, деформационная плотность, functional density, sublattice method, sphalerite, half-Heusler compound, difference density, deformation density
Abstract
Total, difference, and deformation electron densities are calculated from the first principles using the density functional theory and the sublattice method for LiBX (B = Mg, Ca, Zn; X = N, P, As) crystals with the sphalerite structure. The nature and formation features of the chemical bonding caused by a change in the chemical composition are revealed. A weak bond between Li+ ions with X anions enables their displacements in the space between crystal-forming tetrahedral (BX)- groups. It is found that Ca-X bonds are mainly ionic and in a series of crystals the ionic covalent Li-B bond is traced.
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