Electronic structure of KCa2Nb3O10as envisaged by density functional theory and valence electron energy loss spectroscopy

2013 ◽  
Vol 87 (11) ◽  
Author(s):  
Kulpreet Singh Virdi ◽  
Yaron Kauffmann ◽  
Christian Ziegler ◽  
Pirmin Ganter ◽  
Bettina V. Lotsch ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Energy Loss ◽  
Electron Energy ◽  
Electron Energy Loss Spectroscopy ◽  
Density Functional ◽  
Valence Electron ◽  
Functional Theory ◽  
Electron Energy Loss

Electronic Structure, Charge Transfer and Bonding in Intermetallics Using EELS and Density Functional Theory

1998 ◽  
Vol 552 ◽  
Author(s):  
C. J. Humphreys ◽  
G. A. Botton ◽  
D. A. Pankhurst ◽  
V. J. Keast ◽  
W. M. Temmerman
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Energy Loss ◽  
Electron Energy Loss Spectroscopy ◽  
Density Functional ◽  
Ionic Component ◽  
Functional Theory ◽  
Covalent Component ◽  
Electron Energy Loss

ABSTRACTElectron energy loss spectroscopy and density functional theory have been used to show that there is a covalent component to the bonding in NiAl, CoAl and FeAl, between the transition metal atom and Al. There is no charge transfer and no ionic component to the bonding in NiAl and probably not in CoAl and FeAI. The bonding in non-stoichiometric NiAl is studied. Preliminary results are given for a Σ3 boundary in NiAl.

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