Abstract
The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.
| Original language | English |
|---|---|
| Pages (from-to) | 857-863 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 24 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 1981 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds : LiZn and LiCd. / Asada, T.; Jarlborg, T.; Freeman, Arthur J.
In: Physical Review B, Vol. 24, No. 2, 1981, p. 857-863.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Self-consistent linear-muffin-tin-orbital studies of I-II intermetallic compounds
T2 - LiZn and LiCd
AU - Asada, T.
AU - Jarlborg, T.
AU - Freeman, Arthur J
PY - 1981
Y1 - 1981
N2 - The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.
AB - The electronic energy-band structure and properties of the intermetallic I-II compounds LiZn and LiCd with B32 structure are studied by a self-consistent linear-muffin-tin-orbital method within the atomic-sphere approximation and in the local-density formalism. The overall band structures and density of states resemble qualitatively those of LiAl and IV-IV semiconductors, but with a location of the Fermi level to make them metallic. The intersite charge transfers are found to be very small, as in LiAl. The partial density of states shows very large intrasite s-to-p promotion in the course of the self-consistency iterations. The calculated results predict magnetic susceptibilities and Knight shifts which are considerably smaller than experiment. It is suggested, from an order-of-magnitude estimate of the orbital contribution to the magnetic susceptibilities and the Knight shifts, that orbital effects may be very important for understanding these properties of the I-II B32 compounds.
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U2 - 10.1103/PhysRevB.24.857
DO - 10.1103/PhysRevB.24.857
M3 - Article
AN - SCOPUS:33645617601
VL - 24
SP - 857
EP - 863
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 2
ER -