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DFT Study of the Cr\(_8\) Molecular Magnet Within Chain-Model Approximations

  • Valerio BelliniEmail author
  • Daria M. Tomecka
  • Bartosz Brzostowski
  • Michał Wojciechowski
  • Filippo Troiani
  • Franca Manghi
  • Marco Affronte
Conference paper
Part of the Lecture Notes in Computer Science book series (LNCS, volume 8385)

Abstract

We present a density functional theory (DFT) study of the electronic and magnetic properties of the Cr\(_8\) molecular ring. The all-electron linearized augmented plane wave method (LAPW) implemented in the Wien2k package and pseudopotential method implemented in SIESTA package are used to calculate the electronic states, exchange coupling parameters of an infinite chain model system of Cr\(_8\). We demonstrate how, under opportune modifications to the ring cycle structure, different one-dimensional chain models can be devised, with the capability of mimicking with good approximation the electronic and magnetic properties of the original Cr\(_8\) molecule. Such models offer an unique opportunity, in virtue of the reduced computational effort, to carry out extensive investigations of a whole set of molecules belonging to the Cr-based molecular rings family.

Keywords

Density functional theory Cr antiferromagnetic rings 

Notes

Acknowledgments

The calculations were performed on computer facilities granted by the CNR-INFM Iniziativa Trasversale Calcolo Parallelo at the CINECA supercomputing center (Italy), Poznan Supercomputing and Networking Center (Poland) as well as within DECI programme by the PRACE-2IP (FP7/2007-2013) under grant agreement no RI-283493. Support from the Polish MNiSW through the grant No N519 579138 is also acknowledged.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Valerio Bellini
    • 1
    • 2
    Email author
  • Daria M. Tomecka
    • 3
  • Bartosz Brzostowski
    • 4
  • Michał Wojciechowski
    • 4
  • Filippo Troiani
    • 1
  • Franca Manghi
    • 1
  • Marco Affronte
    • 1
  1. 1.CNR-INFM-National Research Center on nanoStructures and bioSystems at Surfaces (S3)ModenaItaly
  2. 2.Istituto di Struttura della Materia (ISM) - Consiglio Nazionale delle Ricerche (CNR)TriesteItaly
  3. 3.Faculty of PhysicsA. Mickiewicz UniversityPoznańPoland
  4. 4.Institute of PhysicsUniversity of Zielona GóraZielona GóraPoland

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