Assessing different approaches to ab initio calculations of spin wave stiffness

Sipr, O.; Mankovsky, S. und Ebert, H. (2020): Assessing different approaches to ab initio calculations of spin wave stiffness. In: Physical Review B, Bd. 101, Nr. 13, 134409

Abstract

Ab initio calculations of the spin-wave stiffness constant D for elemental Fe and Ni performed by different groups in the past have led to values with a considerable spread of 50-100%. We present results for the stiffness constant D of Fe, Ni, and permalloy Fe0.09Ni0.81 obtained by three different approaches: (i) by finding the quadratic term coefficient of the power expansion of the spin-wave energy dispersion, (ii) by a damped real-space summation of weighted exchange coupling constants, and (iii) by integrating the appropriate expression in reciprocal space. All approaches are implemented by means of the same Korringa-Kohn-Rostoker (KKR) Green's function formalism. We demonstrate that if properly converged, all procedures yield comparable values, with uncertainties of 5-10% remaining. By a careful analysis of the influence of various technical parameters, we estimate the margin of errors for the stiffness constants evaluated by different approaches and suggest procedures to minimize the risk of getting incorrect results.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 2469-9950
• Sprache: Englisch