Reliability and applicability of magnetic-force linear response theory: Numerical parameters, predictability, and orbital resolution

2017/10/20 by Hongkee Yoon, Taek Jung Kim, Jae-Hoon Sim +3 · 43 citations
Materials Science · Mathematics · Physics and Astronomy · #Algorithm #Ambiguity #Atomic orbital #Computation #Computer science #Condensed matter physics #Coupling constant #Cutoff #Formalism (music) #Iron-based superconductors research #Mathematics #Physics #Physics of Superconductivity and Magnetism #Predictability #Quantum mechanics #Rare-earth and actinide compounds #Statistical physics #Superconductivity #Theoretical physics #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.97.125132

published in Physical review. B./Physical review. B 97(12) (American Physical Society) · 8 pages, 6 figures

arxiv created 2017/10/20 · openalex created_date 2017/11/10 · openalex publication_date 2018/03/19 · arxiv updated 2018/03/28 · openalex updated_date 2026/08/05

Abstract

We investigated the reliability and applicability of so-called magnetic-force linear response methods to calculate spin-spin interaction strengths from first principles. We examined the dependence on the numerical parameters, including the number of basis orbitals and their cutoff radii within nonorthogonal LCPAO (linear combination of pseudoatomic orbitals) formalism. It is shown that the parameter dependence and the ambiguity caused by these choices are small enough in comparison to the other computation approach and experiments. Furthermore, we tried to pursue the broader applicability of this technique. We showed that magnetic-force theory can provide a reasonable prediction, especially for the case of strongly localized moments, even when the ground-state configuration is unknown or the total-energy value is not accessible. The formalism is extended for LCPAO to carry the orbital resolution from which the matrix form of the magnetic coupling constant is calculated. From the applications to Fe-based superconductors including LaFeAsO, NaFeAs, BaFe₂As₂, and FeTe, the distinctive characteristics of orbital-resolved interactions are clearly noticed in between single-stripe pnictides and double-stripe chalcogenides.

Citations

• Nematicity and Magnetism in FeSe and Other Families of Fe-Based Superconductors
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• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Origin of the 150-K Anomaly in LaFeAsO: Competing Antiferromagnetic Interactions, Frustration, and a Structural Phase Transition

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