Study of the local spin-density functional method for calculating the contact term in atoms

1980 ◽  
Vol 30 (4) ◽  
pp. 444-449 ◽  
Author(s):  
P. Novák
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Contact Term ◽  
Local Spin

GENERAL ANALYTIC DENSITY DISTRIBUTION FUNCTION FOR ATOMS

2000 ◽  
Vol 11 (06) ◽  
pp. 1167-1177
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Distribution Function ◽  
Analytic Function ◽  
Density Distribution ◽  
Charge Density ◽  
Spin Density ◽  
Radial Distribution ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Density Distribution Function

A general analytic function is proposed to represent the radial distribution of charge density for atoms. The proposed function fits perfectly to the radial charge density generated numerically by local spin density functional method for atoms from He to Kr.

Spin-density functional method and the ground state of solids. IV

1979 ◽  
Vol 22 (6) ◽  
pp. 600-605
Author(s):  
S. A. Beznosyuk ◽  
Yu. A. Khon ◽  
V. M. Kuznetsov ◽  
V. P. Fadin
Keyword(s):  
Spin Density ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method

Calculation of zero-field splitting parameters: Comparison of a two-component noncolinear spin-density-functional method and a one-component perturbational approach

2006 ◽  
Vol 125 (5) ◽  
pp. 054110 ◽  
Author(s):  
Roman Reviakine ◽  
Alexei V. Arbuznikov ◽  
Jean-Christophe Tremblay ◽  
Christian Remenyi ◽  
Olga L. Malkina ◽  
...  
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Zero Field ◽  
Zero Field Splitting ◽  
Field Splitting ◽  
Two Component

Nonmetal-Metal Transition in Expanded Selenium by the Spin Density Functional Method

2000 ◽  
Vol 69 (12) ◽  
pp. 3885-3895 ◽  
Author(s):  
Hiroaki Ohtani ◽  
Toshio Yamaguchi ◽  
Fumiko Yonezawa
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method

Description of Substitutional Adsorption of Magnetic Ions on Metallic Surfaces with Formation of Monolayer Ferromagnetic Films Using the Spin-Density Functional Method

2012 ◽  
Vol 190 ◽  
pp. 27-30 ◽  
Author(s):  
S.P. Klimov ◽  
M.V. Mamonova ◽  
Vladimir V. Prudnikov
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Density Functional Method ◽  
Three Dimensional ◽  
Magnetic Ordering ◽  
Transition Metal Ions ◽  
Functional Method ◽  
Magnetic Characteristics ◽  
Metallic Surfaces ◽  
Ferromagnetic Ordering

At present time, a large number of experimental works have been devoted to the study of magnetic ordering in Fe, Co, and Ni ultrathin films [. The investigation of a nature of magnetism in these structures has a large fundamental interest through an observable dimensionality crossover of magnetic characteristics from three dimensional values for films with thickness d 10 nm to two dimensional values for films with thickness d 1-2 nm. It has been established that the long-range ferromagnetic order arises in films at some effective film thickness. However, the nature and regularities of this phenomenon remain not quite clear. In our paper [ it was developed in terms of the spin-density functional theory the description of influence of the temperature and ferromagnetic ordering on the adsorption of Fe, Co, and Ni transition metal ions on a nonmagnetic substrate with the formation of a submonolayer films. For case of nonactivated adsorption the conditions for the formation of magnetic monoatomic films stable with respect to island adsorption with a change in the coverage parameter θ are revealed. It was demonstrated that the inclusion of the ferromagnetic ordering substantially affects the adsorption energy and leads to its considerable increase.

ELECTRONIC PROPERTIES AND MAGNETISM OF Rh AND Pd CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 323-328 ◽  
Author(s):  
JINLONG YANG ◽  
F. TOIGO ◽  
KELIN WANG
Keyword(s):  
Electronic Structure ◽  
Spin Density ◽  
Magnetic Moment ◽  
Density Functional ◽  
Recent Experiment ◽  
Density Functional Method ◽  
Functional Method ◽  
Density Of State ◽  
Pd Clusters ◽  
Good Agreement

The electronic structure and magnetism of Rh43, Rh55, Pd43, and Pd55 clusters with possible icosahedral and octahedral geometries are studied using the discrete-variational local-spin-density functional method. All clusters are shown to have magnetic ground states. An anomalous symmetry dependence of the Rh cluster magnetism is found: the total magnetic moment of the icosahedral Rh clusters is smaller than that of the octahedral Rh clusters. The calculated moments of the Rh and Pd clusters are in good agreement with a recent experiment. The density-of-state profiles of octahedral Rh55 and Pd55 show the features characteristic of the bulks.

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