The crystal-field integrals of V3Ga

G. Barak*, M. Weger

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

The integrals are estimated, considering the following contributions. (i) Deviations from the muffin-tin potential assumed in Mattheiss' APW calculation, both outside and inside the muffin-tin spheres. (ii) Lack of selfconsistency. Changes in the populations of the various sub-bands of the 3d band cause changes of these integrals. (iii) Different approximations for the exchange interaction, such as the Slater or Kohn-Sham rho 1/3 approximations are shown to have only small effect. (iv) The effect of screening by the vanadium 4s band is estimated. (v) The effect of covalency with the gallium 4p band is estimated and shown to be small. A comparison of the crystal-field integrals estimated this way, with those guessed empirically, shows differences of the order of 20-40 mRyd. A proper selfconsistent calculation is probably required to get a still better accuracy.

Original languageEnglish
Article number011
Pages (from-to)1117-1135
Number of pages19
JournalJournal of Physics C: Solid State Physics
Volume7
Issue number6
DOIs
StatePublished - 1974

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