scholarly journals The convolution method for calculations of local densities of states

2003 ◽  
Vol 15 (6) ◽  
pp. 1007-1014 ◽  
Author(s):  
A Losev

Although the main part of the title of this meeting is ‘ Studies of the surfaces of solids by electron spectroscopy’, the papers presented also cover some of the wider aspects of these studies, and I wish to pursue some of these here. I remark first that most of the systems studied by surface-sensitive spectroscopies are not technologically important, or even interesting in their own right. What makes them important and interesting is that the solids studied are, or are related to, catalysts, and the adsorbates studied are reactants, products or intermediates in important catalytic reactions. Consequently I ask the question: what is the relevance to catalysis of studies of structure, and bonding at solid surfaces? From among the many answers that might be given, I select two.


1989 ◽  
Vol 159 ◽  
Author(s):  
T. Motooka

ABSTRACTThe local densities of states (LDOS) of epitaxial SiO, layers on Si(100) surfaces have been calculated using the recursion method combined with the Harrison's universal tight-binding model. The interface states associated with strained epitaxial layers of β-cristobalite (√2×√2)R45° and tridymite (1010)<0001> || Si(100)<011> were examined. In the β-cristobalite layer, gap states due to the surface Si dangling bonds appeared while they were eliminated by H termination. In the tridymite layer, the interface states primarily composed of the surface Si back bonds appeared near the Si conduction band minimum. Comparing the calculated DOS with photoelectron spectra for initial oxidation processes of clean Si(100), it was found that the valence band spectrum from the initial oxide formed at ∼300°C resembled that of the β-cristobalite layer.


1981 ◽  
Vol 106 (1-3) ◽  
pp. A188
Author(s):  
G. de Meyer ◽  
R. Hoogewijs ◽  
W. Lambrecht ◽  
J. Vennik ◽  
G. Dalmai

1989 ◽  
Vol 162 ◽  
Author(s):  
W. R. L. Lambrecht ◽  
B. Segall

ABSTRACTThe linear muffin-tin orbital supercell band-structure method is used to calculate the interface energy of formation, band offsets and local densities of states at the latticematched (110) heterojunctions between (cubic SiC)/(cubic AIN), (cubic SiC)/(cubic BP) and (diamond C)/(cubic BN). The lowest energy bonding configuration for SiC/AIN is found to be Si to N and C to Al bonding while for SiC/BP, Si is found to bind to B and C to P. The causes for these preferred bonding configurations are explained in terms of electrostatic effects. The band offsets are found to be of type II for SiC/BP and SiC/BN and of type I for SiC/AIN.


1981 ◽  
Vol 106 (1-3) ◽  
pp. 498-508 ◽  
Author(s):  
G. de Meyer ◽  
R. Hoogewijs ◽  
W. Lambrecht ◽  
J. Vennik ◽  
G. Dalmai

1982 ◽  
Vol 14 ◽  
Author(s):  
P. J. Lin-Chung

ABSTRACTA study of the electronic states associated with divacancy defects and with the defect complexes involving an anion antisite with a group IV atom (Ac-IV) in GaAs and GaP is reported. The local densities of states have been determined using the large cluster recursion approach. The properties as well as the position of the gap states of the divacancy defect in GaAs are found to be consistent with the experimental results for the EL2 level. The change of the position of the defect levels of (Ac-IV) as a result of the change of bonding is analyzed. The effect of GaAs-A&As interface on the (Ac-IV) defect level is also examined.


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