DFT Estimation of Exchange Coupling Constant of Cr₈ Molecular Ring using the Hybrid Functional B3LYP

• Authors: M. Wojciechowski , B. Brzostowski , G. Kamieniarz
• Languages of publication: EN

Abstracts

EN

A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr₈F₈(CO₂-C(CH₃)₃)₁₆ is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two different (ferro- and antiferromagnetic) spin configurations. The value J=3.1 meV found for the hybrid B3LYP functional improves significantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81 μ_B of magnetic moment at the chromium centre in good agreement with experiment.

Keywords

EN

75.50.Xx; 71.15.Mb; 73.22.-f; 75.30.Et; 31.15.E-; 71.10.-w

Discipline

• 75.30.Et: Exchange and superexchange interactions(see also 71.70.Gm Exchange interactions)
• 73.22.-f: Electronic structure of nanoscale materials and related systems
• 31.15.E-: Density-functional theory
• 71.10.-w: Theories and models of many-electron systems
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 75.50.Xx: Molecular magnets

• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 2
• Pages: 407-409

Dates

published

2015-02

Contributors

author

M. Wojciechowski

• Institute of Physics, University of Zielona Góra, Prof. Szafrana 4a, 65-516 Zielona Góra, Poland

author

B. Brzostowski

• Institute of Physics, University of Zielona Góra, Prof. Szafrana 4a, 65-516 Zielona Góra, Poland

author

G. Kamieniarz

• Faculty of Physics, A. Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland

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Identifiers

DOI

10.12693/APhysPolA.127.407