Electronic-energy-structure calculations of silicon and silicon dioxide using the extended tight-binding method

1977 ◽  
Vol 15 (10) ◽  
pp. 4923-4934 ◽  
Author(s):  
S. Ciraci ◽  
I. P. Batra
Keyword(s):  
Silicon Dioxide ◽  
Tight Binding ◽  
Electronic Energy ◽  
Energy Structure ◽  
Electronic Energy Structure ◽  
Tight Binding Method ◽  
Structure Calculations

Computational studies of ice defects

2003 ◽  
Vol 81 (1-2) ◽  
pp. 325-332 ◽  
Author(s):  
P LM Plummer
Keyword(s):  
Defect Formation ◽  
Structural Evolution ◽  
Energy Difference ◽  
Electronic Energy ◽  
Energy Structure ◽  
Defect Site ◽  
And Migration ◽  
Dynamics Simulations ◽  
Small Clusters ◽  
Structure Calculations

Continuing our investigations of the energetics associated with defect formation and migration, both ab initio energy-structure calculations and molecular dynamics simulations are carried out on small clusters of water molecules containing one or more defects in hydrogen bonding. Previous studies in this series have identified structures containing defects that are stable at 0 K or that are transition states between such structures. However, results from this laboratory and elsewhere have shown that the energy required for the production or migration of a defect is more complex than merely the energy difference between the static structures. Cooperative motion of neighbors to the defect site can either increase or decrease the energy involved to produce or annihilate the defect. Thus, experimental measurements associated with the energy of defects in ice can differ substantially from those calculated using static models. By increasing the complexity of the model, the studies described in this report attempt to more realistically simulate a defect-containing ice system. The types of defects studied include ion and ion-pair defects. The initial structures are energetically stable — minima on the electronic energy surface — and contain one or more kinds of defects. Since the means and amount of energy injection can alter the migration path, the energy is introduced into the system in a variety of ways. The structural evolution of the ice system is then monitored as a function of time. PACS Nos.: 82.20Wt, 82.20Kh, 82.30Rs

scholarly journals Electronic energy structure and core-valence luminescence of CsCl crystal

2013 ◽  
Vol 17 (4) ◽  
Author(s):  
A. Voloshinovskii ◽  
S. Syrotyuk ◽  
Ya. Chornodolskyy ◽  
G. Stryganyuk ◽  
P. Rodnyi
Keyword(s):  
Electronic Energy ◽  
Energy Structure ◽  
Electronic Energy Structure

In diffusion and electronic energy structure in polymer layers on In tin oxide

2011 ◽  
Vol 519 (13) ◽  
pp. 4216-4219 ◽  
Author(s):  
Polona Škraba ◽  
Gvido Bratina ◽  
Satoru Igarashi ◽  
Hirosi Nohira ◽  
Kazuyuki Hirose
Keyword(s):  
Tin Oxide ◽  
Electronic Energy ◽  
Energy Structure ◽  
Polymer Layers ◽  
Electronic Energy Structure

Electronic energy structure and X-ray spectra of GaN and BxGa1-x N crystals

2006 ◽  
Vol 48 (4) ◽  
pp. 654-662 ◽  
Author(s):  
V. V. Ilyasov ◽  
T. P. Zhadanova ◽  
I. Ya. Nikiforov
Keyword(s):  
Electronic Energy ◽  
Energy Structure ◽  
X Ray ◽  
Electronic Energy Structure

scholarly journals Electronic energy structure and core-valence luminescence of ABX3 (A = K, Rb, Cs; B = Ca; x = F) crystals

2007 ◽  
Vol 11 (4) ◽  
pp. 421-426 ◽  
Author(s):  
Y. Chornodolskyy ◽  
S. Syrotyuk ◽  
G. Stryganyuk ◽  
A. Voloshinovskii ◽  
P. Rodnyi
Keyword(s):  
Electronic Energy ◽  
Energy Structure ◽  
Electronic Energy Structure
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