Self-Consistent Band Calculations for YFe_<11>Ti and YFe_<11>TiN
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概要
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The spin-polarized band calculations for YFe,311 and YFe..TiN have been per-formed with the LMTO-ASA method in tlae frame of local spin density functional for-malism. Analysis of the asphericity parameters An, and An,j predicts that the N atomsattract the wavefunctions of Y atoms rather than of Fe atoms and in turn release theFe atoms from bonding w'ith Y atoms. By 1-lais effect the N atoms further increase theFe magnetic moments besides by expanding the lattice. As for the local magneticmoments, the moments of the nearest neighbor Fe atoms to the N site are loweredwith inclusion of N atoms while the furthest Fe atoms frona N have tl'ne largestmoments. The spin fluctuation theory developed by Mohn and NVohlfarth is shown togive a fair description to the change or the Curie temperature aue to the nitrogen ab-sorption, as well as for Y.Fe.,N..[Pag'netic " ')'[) lLMTO method, electronic structure, LSD functional approxxmatxon,xntermetallic compounds, rare earth iron nitrides, 7SFe..Ti, 7?Fe..1'iN,moments
- 1992-11-15
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