Magnetic properties of Pd atomic clusters from different theoretical approaches

F. Aguilera-Granja; A. Vega; J. Rogan; W. Orellana; G. García

doi:10.1140/epjd/e2007-00174-9

Magnetic properties of Pd atomic clusters from different theoretical approaches

F. Aguilera-Granja, A. Vega, J. Rogan, W. Orellana, G. García

Exact Sciences School

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25 Citations (Scopus)

Abstract

We report a comparative study of the magnetic properties of free-standing Pd _N clusters (2 ≤ N ≤ 21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical Tight-Binding (TB) model and an ab-initio DFT pseudopotential model. Conclusions are drawn about the reliability of the TB model for the investigation of the electronic structure and magnetic properties of such complex 4d Transition Metals (TM) systems and we compare the results with previous systematic DFT calculations and comment on some available experiments in the literature.

Original language	English
Pages (from-to)	125-131
Number of pages	7
Journal	European Physical Journal D
Volume	44
Issue number	1
DOIs	https://doi.org/10.1140/epjd/e2007-00174-9
Publication status	Published - Jul 2007

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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AU - Aguilera-Granja, F.

AU - Vega, A.

AU - Rogan, J.

AU - Orellana, W.

AU - García, G.

PY - 2007/7

Y1 - 2007/7

N2 - We report a comparative study of the magnetic properties of free-standing Pd N clusters (2 ≤ N ≤ 21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical Tight-Binding (TB) model and an ab-initio DFT pseudopotential model. Conclusions are drawn about the reliability of the TB model for the investigation of the electronic structure and magnetic properties of such complex 4d Transition Metals (TM) systems and we compare the results with previous systematic DFT calculations and comment on some available experiments in the literature.

AB - We report a comparative study of the magnetic properties of free-standing Pd N clusters (2 ≤ N ≤ 21) obtained through two different theoretical approaches that are extensively employed in electronic structure calculations: a semi-empirical Tight-Binding (TB) model and an ab-initio DFT pseudopotential model. Conclusions are drawn about the reliability of the TB model for the investigation of the electronic structure and magnetic properties of such complex 4d Transition Metals (TM) systems and we compare the results with previous systematic DFT calculations and comment on some available experiments in the literature.

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JO - European Physical Journal D

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Magnetic properties of Pd atomic clusters from different theoretical approaches

Abstract

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