Bonding of surface states on W(001): All-electron local-density-functional studies

1984 ◽  
Vol 29 (10) ◽  
pp. 5267-5278 ◽  
Author(s):  
S. Ohnishi ◽  
A. J. Freeman ◽  
E. Wimmer
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Surface States ◽  
Functional Studies ◽  
Local Density Functional

Local density functional studies of electronic structure of Be135

1995 ◽  
Vol 103 (7) ◽  
pp. 2555-2560 ◽  
Author(s):  
Shaoping Tang ◽  
A. J. Freeman ◽  
R. B. Ross ◽  
C. W. Kern
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Local Density ◽  
Functional Studies ◽  
Local Density Functional

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.

Some applications of local density functional theory to the calculation of reaction energetics

1993 ◽  
Vol 85 (1-3) ◽  
pp. 127-136 ◽  
Author(s):  
Peter Politzer ◽  
Jorge M. Seminario ◽  
Monica C. Concha ◽  
Jane S. Murray
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Local Density Functional
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