Assessing different approaches to ab initio calculations of spin wave stiffness

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43962218" target="_blank" >RIV/49777513:23640/20:43962218 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/20:00537711

Výsledek na webu

<a href="https://doi.org/10.1103/PhysRevB.101.134409" target="_blank" >https://doi.org/10.1103/PhysRevB.101.134409</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.101.134409" target="_blank" >10.1103/PhysRevB.101.134409</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Assessing different approaches to ab initio calculations of spin wave stiffness

Popis výsledku v původním jazyce

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&apos;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.

Název v anglickém jazyce

Assessing different approaches to ab initio calculations of spin wave stiffness

Popis výsledku anglicky

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&apos;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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/EF15_003%2F0000358" target="_blank" >EF15_003/0000358: Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitami</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

—

Svazek periodika

101

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

—

Kód UT WoS článku

000524531900002

EID výsledku v databázi Scopus

2-s2.0-85084920249