Abstract
The electronic structure of the intermetallic compound LiA1, which has a B32 structure, has been studied by a self-consistent linear-muffin-tin-orbital method within the atomicsphere approximation and in the local-density formalism. The overall band structure and density of states have a reasonable resemblance with those obtained previously by Zunger, except for several important differences near the Fermi energy. Whereas our results for ideal LiA1 give poor agreement with experiments on real ("vacancy-defect") LiA1, we obtain much better agreement after accounting for the presence of vacancies by shifting the Fermi level in a crude rigid-band manner corresponding to the vacancy concentration of roughly two percent estimated experimentally: The shifted results give satisfactory agreement with magnetic-susceptibility and Knight-shift experiments and predict p-type conduction for the real "defect-phase" LiA1, in agreement with recent experimental findings.
| Original language | English |
|---|---|
| Pages (from-to) | 510-516 |
| 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 electronic structure of the intermetallic compound LiA1. / Asada, T.; Jarlborg, T.; Freeman, Arthur J.
In: Physical Review B, Vol. 24, No. 2, 1981, p. 510-516.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Self-consistent electronic structure of the intermetallic compound LiA1
AU - Asada, T.
AU - Jarlborg, T.
AU - Freeman, Arthur J
PY - 1981
Y1 - 1981
N2 - The electronic structure of the intermetallic compound LiA1, which has a B32 structure, has been studied by a self-consistent linear-muffin-tin-orbital method within the atomicsphere approximation and in the local-density formalism. The overall band structure and density of states have a reasonable resemblance with those obtained previously by Zunger, except for several important differences near the Fermi energy. Whereas our results for ideal LiA1 give poor agreement with experiments on real ("vacancy-defect") LiA1, we obtain much better agreement after accounting for the presence of vacancies by shifting the Fermi level in a crude rigid-band manner corresponding to the vacancy concentration of roughly two percent estimated experimentally: The shifted results give satisfactory agreement with magnetic-susceptibility and Knight-shift experiments and predict p-type conduction for the real "defect-phase" LiA1, in agreement with recent experimental findings.
AB - The electronic structure of the intermetallic compound LiA1, which has a B32 structure, has been studied by a self-consistent linear-muffin-tin-orbital method within the atomicsphere approximation and in the local-density formalism. The overall band structure and density of states have a reasonable resemblance with those obtained previously by Zunger, except for several important differences near the Fermi energy. Whereas our results for ideal LiA1 give poor agreement with experiments on real ("vacancy-defect") LiA1, we obtain much better agreement after accounting for the presence of vacancies by shifting the Fermi level in a crude rigid-band manner corresponding to the vacancy concentration of roughly two percent estimated experimentally: The shifted results give satisfactory agreement with magnetic-susceptibility and Knight-shift experiments and predict p-type conduction for the real "defect-phase" LiA1, in agreement with recent experimental findings.
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U2 - 10.1103/PhysRevB.24.510
DO - 10.1103/PhysRevB.24.510
M3 - Article
AN - SCOPUS:4243676887
VL - 24
SP - 510
EP - 516
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 2
ER -