Self-consistent electronic band-structure determination of the chemisorption bond length of oxygen on Al(111)

1981 ◽  
Vol 24 (6) ◽  
pp. 3104-3107 ◽  
Author(s):  
Ding-sheng Wang ◽  
A. J. Freeman ◽  
H. Krakauer
Keyword(s):  
Band Structure ◽  
Bond Length ◽  
Structure Determination ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Self Consistent ◽  
Chemisorption Bond

Determination of the electronic band structure for a graded modulation-doped AlGaN∕AlN∕GaN superlattice

2007 ◽  
Vol 91 (14) ◽  
pp. 142121 ◽  
Author(s):  
Z. H. Wu ◽  
F. A. Ponce ◽  
Joachim Hertkorn ◽  
Ferdinand Scholz
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band

The total electronic band structure energy for 29 elements

1966 ◽  
Vol 294 (1438) ◽  
pp. 376-392 ◽  
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Model Potential ◽  
Electronic Band ◽  
Atomic Properties ◽  
Phonon Spectra ◽  
Metal Properties ◽  
Band Structure Energy ◽  
Electron Band Structure

The total electronic band structure energy is calculated for 29 elements by the method of the screened model potential of Heine & Abarenkov (1964). The division of the total energy of a metal into free electron, band structure, and electrostatic parts follows the method initiated by Harrison (1963) for the calculation of atomic properties. By drawing an analogy with the procedure introduced by Cochran (1963) for the experimental determination of the electronic contribution to phonon spectra of metals, we arrive at a more convenient expression for the total band structure energy in a form applicable to the determination of atomic properties, phonon spectra, general interatomic forces, and possibly liquid metal properties. Numerical results are compared with those derived from experiment and from the o. p. w. pseudopotential method.

scholarly journals Self-consistent electronic-band-structure calculation forHg3AsF6

1985 ◽  
Vol 31 (5) ◽  
pp. 2881-2885 ◽  
Author(s):  
R. A. de Groot ◽  
J. J. M. Buiting ◽  
M. Weger ◽  
F. M. Mueller
Keyword(s):  
Band Structure ◽  
Electronic Band Structure ◽  
Structure Calculation ◽  
Band Structure Calculation ◽  
Electronic Band ◽  
Self Consistent

scholarly journals Re-evaluation of experimental measurements for the validation of electronic band structure calculations for LiFePO4 and FePO4

RSC Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 1134-1146 ◽  
Author(s):  
Yin Zhang ◽  
Jose A. Alarco ◽  
Adam S. Best ◽  
Graeme A. Snook ◽  
Peter C. Talbot ◽  
...  
Keyword(s):  
Band Structure ◽  
Dft Calculations ◽  
Electronic Band Structure ◽  
Experimental Measurements ◽  
Electronic Band ◽  
Optical Gap ◽  
Band Structure Calculations ◽  
Structure Calculations

The surface Li depletion affects the determination of optical gap for LiFePO4, which was previously used for validation of DFT calculations.

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