The role of vacancies in the band structure of Cd3As2

1984 ◽  
Vol 50 (7) ◽  
pp. 681-684 ◽  
Author(s):  
B. Plenkiewicz ◽  
P.R. Wallace ◽  
P. Plenkiewicz
Keyword(s):  
Band Structure

scholarly journals Chemical Bonding in Metallic Rutile-type Oxides TO2 (T = Ru, Rh, Pd, Pt)

2007 ◽  
Vol 62 (7) ◽  
pp. 949-954 ◽  
Author(s):  
Gérard Demazeau ◽  
Samir F. Matar ◽  
Rainer Pöttgen
Keyword(s):  
Band Structure ◽  
Density Of States ◽  
Chemical Bonding ◽  
Density Functional ◽  
Field Analysis ◽  
Transition Elements ◽  
Functional Theory ◽  
Synthesis Routes ◽  
Oxygen Bond

Abstract Synthesis routes to rutile-type oxides with 4d and 5d transition elements are summarized. Trends in electronic structure have been established through an analysis in the framework of density functional theory presenting the band structure, the density of states and the properties of chemical bonding. The metal-oxygen bond is found to play the major role in bonding of the system in the valence band. Throughout the series 4d → 5d (RuO2, RhO2, PdO2 and PtO2) the crystal field analysis of the band structure shows a lowering of eg towards t2g manifolds and a broadening of the overall density of states. In the vicinity of the Fermi level the role of the antibonding metal-oxygen character is investigated in the context of instability towards possible magnetic polarization, especially for RuO2.

Critical role of {002} preferred orientation on electronic band structure of electrodeposited monoclinic WO3 thin films

2018 ◽  
Vol 2 (10) ◽  
pp. 2224-2236 ◽  
Author(s):  
Wai Ling Kwong ◽  
Pramod Koshy ◽  
Judy N. Hart ◽  
Wanqiang Xu ◽  
Charles C. Sorrell
Keyword(s):  
Thin Films ◽  
Band Structure ◽  
Oxygen Vacancies ◽  
Electronic Band Structure ◽  
Critical Role ◽  
Preferred Orientation ◽  
Electronic Band ◽  
Wo3 Thin Films

Decoupled effects of crystallographic {002} orientation and oxygen vacancies on the electronic band structure of monoclinic WO3 films.

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