Strong Correlation Effect in Ferrimagnetic Half-Metallic V2CoAl and V2CoGa Heusler Compounds
We present first-principles calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method to investigate the structural, elastic, electronic, and magnetic properties of the Heusler compounds V 2 CoAl and V 2 CoGa. We explore different magnetic configurations in both regul...
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Veröffentlicht in: | Journal of superconductivity and novel magnetism 2018-08, Vol.31 (8), p.2491-2500 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | We present first-principles calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method to investigate the structural, elastic, electronic, and magnetic properties of the Heusler compounds V
2
CoAl and V
2
CoGa. We explore different magnetic configurations in both regular and inverse Heusler structures: the Cu
2
MnAl-type and Hg
2
CuTi-type structures respectively. Our compounds are found to be ferrimagnets in the inverse Heusler structure. To take into account the effects of the strong correlation among the localized
d
-states, we perform a calculation using the GGA+U method (the general gradient approximation with the Hubbard on-site Coulomb correction U). Then we show that both compounds exhibit a half-metallic character and have a magnetic moment of 2.00 μ
B
per formula unit. This latter statement is coherent with the generalized Slater-Pauling rule (SP). In terms of the band structure calculations, we explain the formation of the indirect energy band gaps in the spin-majority channels. We also use the mean-field approximation (MFA) to discuss the magnetic exchange couplings and predict the Curie temperature for both compounds. |
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ISSN: | 1557-1939 1557-1947 |
DOI: | 10.1007/s10948-017-4507-5 |