Unrestricted compact model potentials for ab initio embedded cluster calculations: Magnetic interactions in KNiF3

1995 ◽  
Vol 102 (2) ◽  
pp. 850-858 ◽  
Author(s):  
J. A. Mejías ◽  
Javier Fernández Sanz
Keyword(s):  
Ab Initio ◽  
Compact Model ◽  
Magnetic Interactions ◽  
Model Potentials ◽  
Cluster Calculations

Switching magnetic interactions in the NiFe Prussian Blue Analogue: an ab initio inspection

2014 ◽  
Vol 16 (20) ◽  
pp. 9509-9514 ◽  
Author(s):  
Tim Krah ◽  
Nadia Ben Amor ◽  
Vincent Robert
Keyword(s):  
Electron Transfer ◽  
Wave Function ◽  
Ab Initio ◽  
Prussian Blue ◽  
Transfer Process ◽  
P Wave ◽  
Magnetic Interactions ◽  
Electron Transfer Process ◽  
Prussian Blue Analogue ◽  
Cluster Calculations

Wave function embedded cluster calculations are performed to stress a cation-coupled electron transfer process in the NiFe Prussian Blue Analogue.

scholarly journals Improved Embedding Ab Initio Model Potentials for Embedded Cluster Calculations†

2009 ◽  
Vol 113 (45) ◽  
pp. 12454-12460 ◽  
Author(s):  
José Luis Pascual ◽  
Noémi Barros ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Model Potentials ◽  
Cluster Calculations

Boron Segregation on the ${\rm Si}(111)\sqrt{3} \times \sqrt{3}{\rm R}30^\circ$ Surface

2003 ◽  
Vol 10 (02n03) ◽  
pp. 201-205 ◽  
Author(s):  
Hongqing Shi ◽  
M. W. Radny ◽  
P. V. Smith
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Density Functional ◽  
Strong Support ◽  
Am1 Calculations ◽  
Segregation Energy ◽  
Additional Information ◽  
Boron Segregation ◽  
Cluster Calculations ◽  
Functional Code

In this paper we report the results of calculations of the energies associated with the segregation of boron on the [Formula: see text] surface. These calculations have been carried out using the plane wave pseudopotential density functional code fhi98md in a periodic slab formalism. The segregation energy is predicted to be -0.77 eV. This prediction is intermediate between the "experimentally determined" values of -0.33 eV and -0.48 eV, and the values of -1.83 eV and -2.10 eV determined from AM1 cluster calculations. Additional information has been obtained by performing ab initio density functional cluster calculations using the Gaussian98 code. These latter results indicate that the AM1 calculations significantly overestimate the segregation energy of boron on the [Formula: see text] surface. They also provide strong support for the fhi98md calculations.

Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method

1992 ◽  
pp. 605-618 ◽  
Author(s):  
V. Luaña ◽  
M. Flórez ◽  
E. Francisco ◽  
A. M. Pendás ◽  
J. M. Recio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Cluster Calculations
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