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Non-collinear magnetism with analytic Bond-Order Potentials.

Michael E Ford1, D G Pettifor, Ralf Drautz

  • 1ICAMS, Ruhr-Universität Bochum, 44780 Bochum, Germany. Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK.

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This study extends analytic Bond-Order Potentials to model non-collinear magnetism in transition metals, enabling simulations of magnetic moment rotations in iron and manganese. The new method accurately calculates forces and torques, improving magnetic structure predictions.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Analytic Bond-Order Potentials (ABOPs) are crucial for simulating materials properties.
  • Modeling non-collinear magnetism in transition metals presents significant computational challenges.

Purpose of the Study:

  • To extend the theory of ABOPs for non-collinear magnetic structures.
  • To incorporate explicit rotations of Hamiltonian and local moment matrix elements.
  • To derive expressions for energy gradients, interatomic forces, and magnetic torques.

Main Methods:

  • Extension of analytic Bond-Order Potentials theory.
  • Inclusion of spin-coordinate system rotations.
  • Application of d-valent orthogonal tight-binding parametrizations.
  • Development of a weighted-average terminator for improved convergence.

Main Results:

  • Successfully applied the extended theory to simulate magnetic moment rotations in α iron and α, β manganese.
  • Derived accurate expressions for energy gradients, interatomic forces, and magnetic torques.
  • Introduced a novel weighted-average terminator enhancing convergence of energies and torques.

Conclusions:

  • The extended ABOPs theory provides a robust framework for studying non-collinear magnetism in transition metals.
  • The method accurately predicts magnetic moment dynamics and related forces/torques.
  • The new terminator improves the practical applicability of ABOPs for complex magnetic systems.