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Crystal orbital Hamiltonian population COHP

Crystal orbital Hamiltonian population (COHP) From the density of states of band structure calculations, showing the... [Pg.172]

Crystal orbital Hamiltonian population (COHP) diagrams derived from band structure calculations for the extended solid IrYellio show that Ir-Y and Y-I bonding interactions are most prominent, with considerable Ir-Y bonding and some Y-I antibonding interactions just below the Fermi level. Y-Y bonding plays only a negligible role, see Figure 4. [Pg.416]

COHP Crystal Orbital Hamiltonian Population HDW Heisenberg-Dirac-Van Vleck... [Pg.607]

See other pages where Crystal orbital Hamiltonian population COHP is mentioned: [Pg.21]    [Pg.167]    [Pg.21]    [Pg.167]    [Pg.433]   
See also in sourсe #XX -- [ Pg.21 ]



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