Hartree-Fock polymer band-structure calculations with general atomic functions

1997 ◽  
Vol 55 (4) ◽  
pp. 2079-2088
Author(s):  
J. D. Talman ◽  
J.G. Fripiat ◽  
J. Delhalle
Keyword(s):  
Band Structure ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
Structure Calculations

Band Structure and Electronic Properties of Lithium Phosphide Li3P

1990 ◽  
Vol 210 ◽  
Author(s):  
Max Seel ◽  
Ravi Pandey
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Band Structure ◽  
Energy Band Structure ◽  
Lithium Nitride ◽  
Charge Densities ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
Structure Density ◽  
Structure Calculations

AbstractAb initio Hartree-Fock band structure calculations have been performed to study the electronic structure of Li3P in the hexagonal P6/mmm crystal structure. The total energy, band structure, density of states, and charge densities are computed. The band structure is very similar to that calculated for lithium nitride with a small indirect gap between Γ and K of 2 eV. However, the charge distribution in Li 3P is more anisotropic with a greater ionicity in the x-y plane compared to the c direction. This is also supported by a large calculated core level split of 6.5 eV of the Li ls core bands.

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