Density Functional Perturbation Theory For Lattice Dynamics With Fully Relativistic Ultrasoft Pseudopotentials: The Magnetic Case
PHYSICAL REVIEW B(2019)
摘要
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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关键词
normal modes,spectrum,perturbation theory,relativistic effects,inelastic neutron scattering
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