Self-consistent calculations using canonical scaling in the linearized atomic-cell orbital method: Energy bands of fcc Cu

1987 ◽  
Vol 36 (12) ◽  
pp. 6351-6355 ◽  
Author(s):  
R. K. Nesbet ◽  
Tjet Sun
Keyword(s):  
Orbital Method ◽  
Energy Bands ◽  
Self Consistent ◽  
Atomic Cell

Empty-lattice test of the linearized atomic-cell orbital method for energy bands

1987 ◽  
Vol 36 (12) ◽  
pp. 6356-6360 ◽  
Author(s):  
Tjet Sun ◽  
R. K. Nesbet
Keyword(s):  
Orbital Method ◽  
Energy Bands ◽  
Atomic Cell

Preparation, Electronic Structure and Optical Properties of the Electrochromic Thin Films

2004 ◽  
Vol 9 (4) ◽  
pp. 363-372 ◽  
Author(s):  
T. Lukaszewicz ◽  
A. Ravinski ◽  
I. Makoed
Keyword(s):  
Electrochromic Device ◽  
Orbital Method ◽  
Optical Parameters ◽  
Full Potential ◽  
Electrochromic Devices ◽  
Energy Bands ◽  
Conducting Film ◽  
Recombination Probability ◽  
Transparent Conducting ◽  
Smoluchowski Equations

A new multilayer electrochromic device has been constructed according to the following pattern: glass1/ITO/WO3/gel electrolyte/BP/ITO/glass2, where ITO is a transparent conducting film made of indium and tin oxide and with the surface resistance equal 8–10 Ω/cm2 . The electrochromic devices obtained in the research are characterized by great (considerable) transmittance variation between coloration and bleaching state (25–40% at applied voltage of 1.5 to 3 V), and also high coloration efficiency (above 100 cm2 /C). Selfconsistent energy bands, dielectric permittivity and optical parameters are calculated using a full-potential linear muffin-tin orbital method. The numerical solution of the Debye-Smoluchowski equations is developed for simulating recombination probability of Li+ ions in amorphous electrolyte.

Use of a Lowest Intensity 241Am Compton Spectrometer for the Measurement of Directional Compton Profiles of ZnSe

2006 ◽  
Vol 61 (7-8) ◽  
pp. 364-370 ◽  
Author(s):  
Babu Lal Ahuja ◽  
Narayan Lal Heda
Keyword(s):  
Bond Length ◽  
Theoretical Calculations ◽  
The Other ◽  
Energy Bands ◽  
Electron Momentum ◽  
Atomic Orbitals ◽  
Hartree Fock ◽  
Self Consistent ◽  
Scattering Technique ◽  
Small Disc

In this paper we report on electron momentum densities in ZnSe using Compton scattering technique. For the directional measurements we have employed a newly developed 100 mCi 241Am Compton spectrometer which is based on a small disc source with shortest geometry. For the theoretical calculations we have employed a self-consistent Hartree-Fock linear combination of atomic orbitals (HF-LCAO) approach. It is seen that the anisotropy in the measured Compton profiles is well reproduced by our HF-LCAOcalculation and the other available pseudopotential data. The anisotropy in the Compton profiles is explained in terms of energy bands and bond length. - PACS numbers: 13.60.Fz, 78.70. Ck, 78.70.-g

Self-consistent energy bands and Fermi surface of YZn

1977 ◽  
Vol 7 (7) ◽  
pp. 1229-1244 ◽  
Author(s):  
A Hasegawa ◽  
A Yanase
Keyword(s):  
Fermi Surface ◽  
Energy Bands ◽  
Self Consistent

Relation of Phase Stability Boundary to the Fill-Up Bonding States In Ni3V,Co3V and Fe3V

1990 ◽  
Vol 213 ◽  
Author(s):  
W. Lin ◽  
Jian-Hua Xu ◽  
A.J. Freeman
Keyword(s):  
Structural Stability ◽  
Electronic Structures ◽  
Local Density ◽  
Stability Boundary ◽  
The Self ◽  
Orbital Method ◽  
Density Approximation ◽  
Cohesive Properties ◽  
Self Consistent ◽  
Electronic Concentration

ABSTRACTThe electronic structures and cohesive properties of the intermetallics Ni3V, Co3V, and Fe3V in the L12 structure have been studied using the self-consistent total energy linear muffin-tin orbital method based on the local density approximation. The simple rigid-band concept appears to be adequate to explain the structural stability of these compounds. Further,the structural stability of the pseudobinary compounds (Ni,Co,Fe)3V has been investigated based on the rigid-band scheme. The correlation between the electronic concentration and the crystal structure is shown to be related to the fill-up of the bonding states.

Self-consistent calculations of the energy bands and bonding properties ofB12C3

1990 ◽  
Vol 42 (2) ◽  
pp. 1394-1403 ◽  
Author(s):  
D. M. Bylander ◽  
Leonard Kleinman ◽  
Seongbok Lee
Keyword(s):  
Energy Bands ◽  
Self Consistent ◽  
Bonding Properties
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