Abstract
A total-energy theoretical description of peak positions in the experimental photoemission and inverse photoemission spectra of Ce is presented. The linearized muffin-tin-orbital method and local-density theory are employed to calculate the electronic structure and total energy of the excited impurity atom inside a supercell. Both 4f valence-band spectra and 3d core-hole spectra are determined. The energy positions of the 4f excitations are derived from the total energy of appropriate final-state configurations with a localized hole or localized electron picture. The 3d core-hole and 4f valence-band excitations are compared with x-ray-photoemission experiments and inverse photoemission experiments. The results show that the peak positions in these spectra can be explained by ordinary screening effects, i.e., the availability of distinct groups of (metastable) final states for the photoemission process.
| Original language | English |
|---|---|
| Pages (from-to) | 8005-8015 |
| Number of pages | 11 |
| Journal | Physical Review B |
| Volume | 33 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 1986 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Local-density total-energy supercell description of excited-state properties of solids : Ce photoemission and inverse photoemission spectra. / Min, B. I.; Jansen, H. J F; Oguchi, T.; Freeman, Arthur J.
In: Physical Review B, Vol. 33, No. 12, 1986, p. 8005-8015.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Local-density total-energy supercell description of excited-state properties of solids
T2 - Ce photoemission and inverse photoemission spectra
AU - Min, B. I.
AU - Jansen, H. J F
AU - Oguchi, T.
AU - Freeman, Arthur J
PY - 1986
Y1 - 1986
N2 - A total-energy theoretical description of peak positions in the experimental photoemission and inverse photoemission spectra of Ce is presented. The linearized muffin-tin-orbital method and local-density theory are employed to calculate the electronic structure and total energy of the excited impurity atom inside a supercell. Both 4f valence-band spectra and 3d core-hole spectra are determined. The energy positions of the 4f excitations are derived from the total energy of appropriate final-state configurations with a localized hole or localized electron picture. The 3d core-hole and 4f valence-band excitations are compared with x-ray-photoemission experiments and inverse photoemission experiments. The results show that the peak positions in these spectra can be explained by ordinary screening effects, i.e., the availability of distinct groups of (metastable) final states for the photoemission process.
AB - A total-energy theoretical description of peak positions in the experimental photoemission and inverse photoemission spectra of Ce is presented. The linearized muffin-tin-orbital method and local-density theory are employed to calculate the electronic structure and total energy of the excited impurity atom inside a supercell. Both 4f valence-band spectra and 3d core-hole spectra are determined. The energy positions of the 4f excitations are derived from the total energy of appropriate final-state configurations with a localized hole or localized electron picture. The 3d core-hole and 4f valence-band excitations are compared with x-ray-photoemission experiments and inverse photoemission experiments. The results show that the peak positions in these spectra can be explained by ordinary screening effects, i.e., the availability of distinct groups of (metastable) final states for the photoemission process.
UR - http://www.scopus.com/inward/record.url?scp=0010556238&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevB.33.8005
DO - 10.1103/PhysRevB.33.8005
M3 - Article
AN - SCOPUS:0010556238
VL - 33
SP - 8005
EP - 8015
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 12
ER -