Electronic structure and orbital ordering in perovskite-type 3dtransition-metal oxides studied by Hartree-Fock band-structure calculations

1996 ◽  
Vol 54 (8) ◽  
pp. 5368-5380 ◽  
Author(s):  
T. Mizokawa ◽  
A. Fujimori
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Metal Oxides ◽  
Orbital Ordering ◽  
Hartree Fock ◽  
Band Structure Calculations ◽  
Perovskite Type ◽  
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.

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

Specific Peculiarities of the Electronic Structure of SrPb3Br8 As Evidenced from First-Principles DFT Band-Structure Calculations

2019 ◽  
Vol 48 (5) ◽  
pp. 3059-3068 ◽  
Author(s):  
O. Y. Khyzhun ◽  
V. L. Bekenev ◽  
N. M. Denysyuk ◽  
L. I. Isaenko ◽  
A. P. Yelisseyev ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
First Principles ◽  
Band Structure Calculations ◽  
Structure Calculations

Electronic structure ofNaxCu1−xIn5S8compounds: X-ray photoemission spectroscopy study and band structure calculations

2008 ◽  
Vol 78 (23) ◽  
Author(s):  
Catherine Guillot-Deudon ◽  
Sylvie Harel ◽  
Arezki Mokrani ◽  
Alain Lafond ◽  
Nicolas Barreau ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Photoemission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations

The electronic structure of disordered system

1964 ◽  
Vol 279 (1376) ◽  
pp. 82-97 ◽  
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Density Of States ◽  
Disordered System ◽  
Perfect Lattice ◽  
Geometric Approximation ◽  
Band Structure Calculations ◽  
Interacting Electrons ◽  
Simplifying Assumptions ◽  
Structure Calculations

A general expression is written down for the density of states of non-interacting electrons in a disordered system. The expression is obtained on the basis of two simplifying assumptions; the geometric approximation, which is connected with the disorder, and an approximation concerning the potential which is commonly used in band structure calculations. In the case of a perfect lattice the result of Kohn & Rostoker (1954) for the band structure of the lattice is derived, and details of the density of states are available from the formula thus obtained. It is shown how the change in the energy of the electrons due to the presence of a phonon can be obtained.

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