Calculations for 4f atoms using new exchange-correlation schemes

Local spin density, self-interaction corrected, and average density approximation calculations have been performed for La, Ce, Gd, and Lu as a function of 4f occupancy. Techniques are described and implications for band calculations discussed.

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Bibliographische Detailangaben
Veröffentlicht in:	J. Appl. Phys.; (United States) 1981-03, Vol.52 (3), p.2149-2151
Hauptverfasser:	Cole, L. A., Harmon, B. N.
Format:	Artikel
Sprache:	eng
Schlagworte:	360104 - Metals & Alloys- Physical Properties ANGULAR MOMENTUM BAND THEORY CERIUM CORRELATIONS ELECTRON CORRELATION ELEMENTS ENERGY LEVELS EXCHANGE INTERACTIONS F STATES GADOLINIUM INTERACTIONS LANTHANUM LUTETIUM MATERIALS SCIENCE METALS PARTICLE PROPERTIES RARE EARTHS SPIN
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Beschreibung
Zusammenfassung:	Local spin density, self-interaction corrected, and average density approximation calculations have been performed for La, Ce, Gd, and Lu as a function of 4f occupancy. Techniques are described and implications for band calculations discussed.
ISSN:	0021-8979 1089-7550
DOI:	10.1063/1.328859