Theoretical study of the stability of X n N (n= −1, 0, + 1, +2; X = Ag, Cu; N≤25) clusters as a function of size using a non-local density functional formalism

1989 ◽  
pp. 209-211
Author(s):  
A. Rubio ◽  
L. C. Balbás ◽  
A. Vega
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
Functional Formalism ◽  
Non Local ◽  
Local Density Functional ◽  
The Stability

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

First-principles pseudopotential in the local-density-functional formalism

1979 ◽  
Vol 39 (1) ◽  
pp. 75-90 ◽  
Author(s):  
Alex Zunger ◽  
Sid Topiol ◽  
Mark A. Ratner
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Functional Formalism ◽  
Local Density Functional
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