On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4

José Burgos; Luis Seijas; Pedro Contreras; Rafael Almeida

doi:10.3233/JCM-160657

On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe₂O₄

José Burgos, Luis Seijas, Pedro Contreras, Rafael Almeida

Research output: Contribution to journal › Article › peer-review

Abstract

In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe₂O₄. The calculations are performed at the UDFT/ B3LYP level of calculation, by employing the LANL2DZ effective pseudo potential. The results of the Mulliken spin densities and the spin polarization will be presented. Finally the outcome of the system density of states is considered.

Original language	English (US)
Pages (from-to)	19-28
Number of pages	10
Journal	Journal of Computational Methods in Sciences and Engineering
Volume	17
Issue number	1
DOIs	https://doi.org/10.3233/JCM-160657
State	Published - 2017
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Engineering
Computer Science Applications
Computational Mathematics

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abstract = "In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4. The calculations are performed at the UDFT/ B3LYP level of calculation, by employing the LANL2DZ effective pseudo potential. The results of the Mulliken spin densities and the spin polarization will be presented. Finally the outcome of the system density of states is considered.",

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AU - Burgos, José

AU - Seijas, Luis

AU - Contreras, Pedro

AU - Almeida, Rafael

PY - 2017

Y1 - 2017

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AB - In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4. The calculations are performed at the UDFT/ B3LYP level of calculation, by employing the LANL2DZ effective pseudo potential. The results of the Mulliken spin densities and the spin polarization will be presented. Finally the outcome of the system density of states is considered.

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On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe₂O₄

Abstract

All Science Journal Classification (ASJC) codes

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