Abstract
The generally neglected potential outside the muffin-tin spheres induces average energy shifts of the order of 0.005 to 0.010 Ry in fully relativistic, high-symmetry levels of fcc palladium, fcc platinum, and bcc uranium. The high band mass of these transition metals combined with such shifts can cause errors of the order of 5% in predicting the Fermi radii. The splitting of the spin-orbit doublets is found to be insensitive to the inclusion of the outside of the muffin-tin potential. By augmenting a phase-shift parameter set with two or three effective pseudopotential coefficients which represent the effect of the weak added potential, an ab initio band structure may be used to fit accurate experimental data.
| Original language | English |
|---|---|
| Pages (from-to) | 1318-1324 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 1 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1970 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Shifts in the electronic band structure of metals due to non-muffin-tin potentials. / Koelling, D. D.; Freeman, Arthur J; Mueller, F. M.
In: Physical Review B, Vol. 1, No. 4, 1970, p. 1318-1324.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Shifts in the electronic band structure of metals due to non-muffin-tin potentials
AU - Koelling, D. D.
AU - Freeman, Arthur J
AU - Mueller, F. M.
PY - 1970
Y1 - 1970
N2 - The generally neglected potential outside the muffin-tin spheres induces average energy shifts of the order of 0.005 to 0.010 Ry in fully relativistic, high-symmetry levels of fcc palladium, fcc platinum, and bcc uranium. The high band mass of these transition metals combined with such shifts can cause errors of the order of 5% in predicting the Fermi radii. The splitting of the spin-orbit doublets is found to be insensitive to the inclusion of the outside of the muffin-tin potential. By augmenting a phase-shift parameter set with two or three effective pseudopotential coefficients which represent the effect of the weak added potential, an ab initio band structure may be used to fit accurate experimental data.
AB - The generally neglected potential outside the muffin-tin spheres induces average energy shifts of the order of 0.005 to 0.010 Ry in fully relativistic, high-symmetry levels of fcc palladium, fcc platinum, and bcc uranium. The high band mass of these transition metals combined with such shifts can cause errors of the order of 5% in predicting the Fermi radii. The splitting of the spin-orbit doublets is found to be insensitive to the inclusion of the outside of the muffin-tin potential. By augmenting a phase-shift parameter set with two or three effective pseudopotential coefficients which represent the effect of the weak added potential, an ab initio band structure may be used to fit accurate experimental data.
UR - http://www.scopus.com/inward/record.url?scp=35949038945&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=35949038945&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.1.1318
DO - 10.1103/PhysRevB.1.1318
M3 - Article
VL - 1
SP - 1318
EP - 1324
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 4
ER -