scholarly journals A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

2005 ◽  
Vol 122 (17) ◽  
pp. 174709 ◽  
Author(s):  
F. Viñes ◽  
C. Sousa ◽  
P. Liu ◽  
J. A. Rodriguez ◽  
F. Illas
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transition Metals ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Density functional theory study on the electronic structure of UAl3 a nd USn3

2003 ◽  
Vol 52 (12) ◽  
pp. 3142
Author(s):  
Tan Ming-Qiu ◽  
Tao Xiang-Ming ◽  
Xu Xiao-Jun ◽  
Cai Jian-Qiu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Cubic MgH2 stabilized by alloying with transition metals: A density functional theory study

2008 ◽  
Vol 56 (13) ◽  
pp. 2948-2954 ◽  
Author(s):  
B.R. Pauw ◽  
W.P. Kalisvaart ◽  
S.X. Tao ◽  
M.T.M. Koper ◽  
A.P.J. Jansen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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