TY - JOUR
T1 - Embedded cluster model of NbO2
T2 - Compton profile and electronic spectra
AU - Umrigar, Cyrus
AU - Ellis, Donald E
PY - 1980/1/1
Y1 - 1980/1/1
N2 - The energy levels, momentum density, and Compton profile of the rutile phase of NbO2 have been calculated in a self-consistent molecular-cluster model. The cluster is embedded in the crystal lattice and the entire system treated iteratively in the one-electron local-density theory. Nearest-neighbor (NbO6) and second-neighbor (Nb3O6) cluster results are compared to explore metal-metal bonding and the convergence of the cluster approach. Both atomic and Nb-O and O-O bonding densities are represented by spherical-harmonic expansions and their influence on the Compton profile is discussed. The cluster energy-level spectrum is compared with recent linearized-augmented-plane-wave results of Posternak et al. and with optical data. X-ray emission and absorption data are compared with results of relativistic free-ion transition-state calculations and with cluster results.
AB - The energy levels, momentum density, and Compton profile of the rutile phase of NbO2 have been calculated in a self-consistent molecular-cluster model. The cluster is embedded in the crystal lattice and the entire system treated iteratively in the one-electron local-density theory. Nearest-neighbor (NbO6) and second-neighbor (Nb3O6) cluster results are compared to explore metal-metal bonding and the convergence of the cluster approach. Both atomic and Nb-O and O-O bonding densities are represented by spherical-harmonic expansions and their influence on the Compton profile is discussed. The cluster energy-level spectrum is compared with recent linearized-augmented-plane-wave results of Posternak et al. and with optical data. X-ray emission and absorption data are compared with results of relativistic free-ion transition-state calculations and with cluster results.
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U2 - 10.1103/PhysRevB.21.852
DO - 10.1103/PhysRevB.21.852
M3 - Article
AN - SCOPUS:0000374463
VL - 21
SP - 852
EP - 861
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 0163-1829
IS - 2
ER -