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- W2034345898 abstract "Using the LMTO-ASA (linearized muffin-tin orbital plus atomic-sphere approximation) method, we have calculated the structural and electronic properties of NbIrSn and NbIrSb. In contrast to the experimental finding, we find that NbIrSn has a band gap in excess of 1 eV. On the other hand, NbIrSb is a non-magnetic metal. The calculated lattice constants are in very good agreement with the experimental values. Removing the Ir atoms leads to larger contractions of the lattice constants and both materials become non-magnetic metals, whereas adding one extra Ir atom per formula unit leads to some expansion and, once again, the materials become non-magnetic metals. Finally, using the FLAPW (full-potential linearized-augmented-plane-wave) method as implemented in the WIEN programs we found that the results were essentially unaffected upon inclusion of the full potential or of spin-orbit couplings." @default.
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- W2034345898 date "1999-08-02" @default.
- W2034345898 modified "2023-09-27" @default.
- W2034345898 title "Electronic and structural properties of two semi-Heusler alloys: NbIrSn and NbIrSb" @default.
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- W2034345898 doi "https://doi.org/10.1088/0953-8984/11/32/308" @default.
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