Comparative application of different approaches for band structure calculations on polyparaphenylene in the Pariser-Parr-Pople model: I. The mean field (Hartree-Fock) approximation and localized Wannierfunctions

1997 ◽  
Vol 56 (5) ◽  
pp. 490-505 ◽  
Author(s):  
Wolfgang Förner
Keyword(s):  
Band Structure ◽  
Mean Field ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
The Mean ◽  
Structure Calculations

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 Calculations for (Ni1-XCux)2MnGa Heusler Alloys

2012 ◽  
Vol 194 ◽  
pp. 262-265
Author(s):  
Jerzy Goraus ◽  
Aleksandra Kolano-Burian ◽  
Łukasz Hawełek
Keyword(s):  
Band Structure ◽  
Dopant Concentration ◽  
Magnetic Transition ◽  
Heusler Alloys ◽  
Mean Field ◽  
Recent Experimental Data ◽  
Cu Doping ◽  
Band Structure Calculations ◽  
Similar Temperature ◽  
Structure Calculations

Ni2MnGa alloy exhibits significant magnetocaloric effect due to structural and magnetic transition, which take place at similar temperature range. In this report we present band structure calculations for Ni2MnGa doped with Cu performed within KKR-CPA scheme. We also calculated the estimated temperature of the magnetic transition as a function of dopant concentration within Mean-Field-Approach (MFA). Our calculations show that the Curie temperature increases with Cu doping in agreement with recent experimental data.

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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