Abstract
The copper 2p core-level x-ray photoemission spectrum in CuO2 plane systems is calculated by means of large-cluster models to investigate in detail the nonlocal screening effects, which were pointed out by van Veenendaal et al. [Phys. Rev. B 47, 11 462 (1993)]. Calculating the hole distributions for the initial and final states of photoemission, we show that the atomic coordination in a cluster strongly affects accessible final states. Accordingly, we point out that the interpretation for Cu3O10 given by van Veenendaal et al. is not always general. Moreover, it is shown that the spectrum can be remarkably affected by whether or not the O 2pπ orbits are taken into account in the calculations. We also introduce a Hartree-Fock approximation in order to treat much larger-cluster models.
| Original language | English |
|---|---|
| Pages (from-to) | 4794-4800 |
| Number of pages | 7 |
| Journal | Physical Review B |
| Volume | 52 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 1995 |
| Externally published | Yes |
Fingerprint
ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Nonlocal screening effects on core-level photoemission spectra investigated by large-cluster models. / Okada, Kozo; Kotani, Akio.
In: Physical Review B, Vol. 52, No. 7, 1995, p. 4794-4800.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Nonlocal screening effects on core-level photoemission spectra investigated by large-cluster models
AU - Okada, Kozo
AU - Kotani, Akio
PY - 1995
Y1 - 1995
N2 - The copper 2p core-level x-ray photoemission spectrum in CuO2 plane systems is calculated by means of large-cluster models to investigate in detail the nonlocal screening effects, which were pointed out by van Veenendaal et al. [Phys. Rev. B 47, 11 462 (1993)]. Calculating the hole distributions for the initial and final states of photoemission, we show that the atomic coordination in a cluster strongly affects accessible final states. Accordingly, we point out that the interpretation for Cu3O10 given by van Veenendaal et al. is not always general. Moreover, it is shown that the spectrum can be remarkably affected by whether or not the O 2pπ orbits are taken into account in the calculations. We also introduce a Hartree-Fock approximation in order to treat much larger-cluster models.
AB - The copper 2p core-level x-ray photoemission spectrum in CuO2 plane systems is calculated by means of large-cluster models to investigate in detail the nonlocal screening effects, which were pointed out by van Veenendaal et al. [Phys. Rev. B 47, 11 462 (1993)]. Calculating the hole distributions for the initial and final states of photoemission, we show that the atomic coordination in a cluster strongly affects accessible final states. Accordingly, we point out that the interpretation for Cu3O10 given by van Veenendaal et al. is not always general. Moreover, it is shown that the spectrum can be remarkably affected by whether or not the O 2pπ orbits are taken into account in the calculations. We also introduce a Hartree-Fock approximation in order to treat much larger-cluster models.
UR - http://www.scopus.com/inward/record.url?scp=0000856689&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0000856689&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.52.4794
DO - 10.1103/PhysRevB.52.4794
M3 - Article
AN - SCOPUS:0000856689
VL - 52
SP - 4794
EP - 4800
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 7
ER -