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キーワード:
Degrees of freedom (mechanics); Density functional theory; Lagrange multipliers; Magnetic materials; Magnetism, Configurational spaces; Disordered materials; Lagrange formalism; Migration barriers; Paramagnetic bcc iron; Projector augmented waves; Relaxation schemes; Vacancy formation energies, Atoms
要旨:
Lattice and magnetic degrees of freedom are strongly coupled in magnetic materials. We propose a consistent first-principles framework to explore the joint configurational space. For this, we define atomic spin moments from the projector augmented-wave formalism of density-functional theory and control them via Lagrangian constraints. We demonstrate our approach for vacancy formation and migration in collinear paramagnetic bcc iron by implementing a relaxation scheme based on spin-space averaged forces (SSA relaxation). Based on these results we discuss the impact of the magnetic state on vacancy formation energies, migration barriers, and relaxations. © 2020 authors. Published by the American Physical Society.
