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Half-metallic ferromagnets like the full Heusler compounds with formulaX$_2$YZ are supposed to show an integer value of the spin magnetic moment.Calculations reveal in certain cases of X = Co based compounds non-integervalues, in contrast to experiments. In order to explain deviations of themagnetic moment calculated for such compounds, the dependency of the electronicstructure on the lattice parameter was studied theoretically. In local densityapproximation (LDA), the minimum total energy of Co$_2$FeSi is found for theexperimental lattice parameter, but the calculated magnetic moment is about 12%too low. Half-metallic ferromagnetism and a magnetic moment equal to theexperimental value of $6\mu_B$ are found, however, only after increasing thelattice parameter by more than 6%.  To overcome this discrepancy, the LDA$+U$ scheme was used to respect on-siteelectron correlation in the calculations. Those calculations revealed forCo$_2$FeSi that an effective Coulomb-exchange interaction $U_{eff}=U-J$ in therange of about 2eV to 5eV leads to half-metallic ferromagnetism and themeasured, integer magnetic moment at the measured lattice parameter. Finally,it is shown in the case of Co$_2$MnSi that correlation may also serve todestroy the half-metallic behavior if it becomes too strong (for Co$_2$MnSiabove 2eV and for Co$_2$FeSi above 5eV). These findings indicate that on-sitecorrelation may play an important role in the description of Heusler compoundswith localized moments.Comment: submitted to Phys. Rev.

physical review. b, condensed matter and materials physics

Correlation in the transition-metal-based Heusler compounds<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Co</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>MnSi</mml:mi></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Co</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>FeSi</mml:mi></mml:mrow></mml:math>

Correlation in the transition-metal-based Heusler compoundsCo2MnSiandCo2FeSi