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.
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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 -