Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method

Abstract

Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the electronic and magnetic properties of 20 half-metallic magnets performing self-consistent GGA+U calculations using both the atomic-limit (AL) and around-mean-field (AMF) functionals for the double counting term, used to subtract the correlation part from the DFT total energy, and compare these results to the usual generalized-gradient-approximation (GGA) calculations. Overall the use of AMF produces results similar to the GGA calculations. On the other hand the effect of AL is diversified depending on the studied material. In general the AL functional produces a stronger tendency towards magnetism leading in some cases to unphysical electronic and magnetic properties. Thus the choice of the adequate double-counting functional is crucial for the results obtained using the GGA+U method.

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Cited by in corpus (7)

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• Ab initio study of the half-metallic full-Heusler compounds Co${}_2$ZAl [Z = Sc, Ti, V, Cr, Mn, Fe]; the role of electronic correlations
• First principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys
• A first-principles DFT+GW study of spin-filter and spin-gapless semiconducting Heusler compounds
• Band structure tuning of Heusler compounds revisited: Spin- and momentum-resolved electronic structure analysis of compounds with different band filling
• Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of Co${}_2$MnAl Heusler alloy
• $Abinitio$ studies of Co${}_2$FeAl${}_{1-x}$Si${}_x$ Heusler alloys