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arXiv · 1906.11673

Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case

Andrea Urru·Andrea Dal Corso
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Abstract

We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear system and to its self-consistent solutions. Moreover, we discuss how to include in the formalism the symmetry operations of the magnetic point group which require the time-reversal operator. We validate our implementation by comparison with the frozen phonon method in fcc Ni and in a monatomic ferromagnetic Pt wire.

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Andrea Urru, Andrea Dal Corso. 2019-06-27. Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case. https://doi.org/10.1103/physrevb.100.045115

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