scholarly journals Improving the exchange and correlation potential in density-functional approximations through constraints

2020 ◽  
Vol 224 ◽  
pp. 126-144
Author(s):  
Timothy J. Callow ◽  
Benjamin J. Pearce ◽  
Tom Pitts ◽  
Nektarios N. Lathiotakis ◽  
Matthew J. P. Hodgson ◽  
...  
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Correlation Potential ◽  
Local Density Functional ◽  
Exchange And Correlation

We review and expand on our work to impose constraints on the effective Kohn–Sham (KS) potential of local and semi-local density-functional approximations.

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.

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