Abstract
Self-consistent embedded cluster models are developed to describe the electronic structure of CoGa, and of isolated transition-metal impurities (Ti, V, Cr) in CoGa. First-principles local-density theory is used in a variational linear combination of atomic orbitals framework to obtain effective charge and spin configurations of host and impurity atoms. 9, 15, and 27 atom clusters are considered; charge configurations are somewhat sensitive to cluster size, and spurious spin polarization of peripheral Co atoms is observed in the smaller clusters. The large-cluster results are consistent with experimental interpretations.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1603-1611 |
| Number of pages | 9 |
| Journal | Physical Review B |
| Volume | 24 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jan 1 1981 |
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ASJC Scopus subject areas
- Condensed Matter Physics
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Transition-metal impurities in CoGa. / Benesh, G. A.; Ellis, Donald E.
In: Physical Review B, Vol. 24, No. 4, 01.01.1981, p. 1603-1611.Research output: Contribution to journal › Article
TY - JOUR
T1 - Transition-metal impurities in CoGa
AU - Benesh, G. A.
AU - Ellis, Donald E
PY - 1981/1/1
Y1 - 1981/1/1
N2 - Self-consistent embedded cluster models are developed to describe the electronic structure of CoGa, and of isolated transition-metal impurities (Ti, V, Cr) in CoGa. First-principles local-density theory is used in a variational linear combination of atomic orbitals framework to obtain effective charge and spin configurations of host and impurity atoms. 9, 15, and 27 atom clusters are considered; charge configurations are somewhat sensitive to cluster size, and spurious spin polarization of peripheral Co atoms is observed in the smaller clusters. The large-cluster results are consistent with experimental interpretations.
AB - Self-consistent embedded cluster models are developed to describe the electronic structure of CoGa, and of isolated transition-metal impurities (Ti, V, Cr) in CoGa. First-principles local-density theory is used in a variational linear combination of atomic orbitals framework to obtain effective charge and spin configurations of host and impurity atoms. 9, 15, and 27 atom clusters are considered; charge configurations are somewhat sensitive to cluster size, and spurious spin polarization of peripheral Co atoms is observed in the smaller clusters. The large-cluster results are consistent with experimental interpretations.
UR - http://www.scopus.com/inward/record.url?scp=0005018970&partnerID=8YFLogxK
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U2 - 10.1103/PhysRevB.24.1603
DO - 10.1103/PhysRevB.24.1603
M3 - Article
AN - SCOPUS:0005018970
VL - 24
SP - 1603
EP - 1611
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 4
ER -