Validity of perturbative methods to treat the spin-orbit interaction: application to magnetocrystalline anisotropy

A second-order perturbation (2PT) approach to the spin-orbit interaction (SOI) is implemented within a density-functional theory framework. Its performance is examined by applying it to the calculation of the magnetocrystalline anisotropy energies (MAE) of benchmark systems, and its efficiency and a...

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Veröffentlicht in:	New journal of physics 2019-07, Vol.21 (7), p.73054
Hauptverfasser:	Blanco-Rey, M, Cerdá, J I, Arnau, A
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Anisotropy Cobalt Copper Density functional theory Fermi level Gold magnetocrystalline anisotropy Mathematical analysis Palladium Perturbation Physics Platinum spin-orbit coupling transition-metal alloys
Online-Zugang:	Volltext
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