Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFe2As2 and Co-doped Ba(Fe1MINUS SIGN xCox)2As2 as seen by angle-resolved photoemission

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43929038" target="_blank" >RIV/49777513:23640/16:43929038 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.93.144513" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.93.144513</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.93.144513" target="_blank" >10.1103/PhysRevB.93.144513</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFe2As2 and Co-doped Ba(Fe1MINUS SIGN xCox)2As2 as seen by angle-resolved photoemission

Popis výsledku v původním jazyce

By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFe2 As2 and Ba(Fe1MINUS SIGN xCox )2 As2 in their low-temperature antiferromagnetic phases is investigated. The fully relativistic calculations are based on the Korringa-Kohn- Rostoker-Green function approach combined with the coherent potential approximation alloy theory to account for the disorder induced by Co substitution on Fe sites in a reliable way. The results of the calculations can be compared directly to experimental spectra of detwinned single crystals. One finds very good agreement with experiment and can reveal all features of the electronic structure contributing to the in-plane anisotropy. In particular the local density approximation can capture most of the correlation effects for the investigated system without the need for more advanced techniques. In addition, the evolution of the anisotropy for increasing Co concentration x in Ba(Fe1MINUS SIGN x Cox )2 As2 can be tracked almost continuously. The results are also used to discuss surface effects and it is possible to identify clear signatures to make conclusions about different types of surface termination.

Název v anglickém jazyce

Theoretical study on the anisotropic electronic structure of antiferromagnetic BaFe2As2 and Co-doped Ba(Fe1MINUS SIGN xCox)2As2 as seen by angle-resolved photoemission

Popis výsledku anglicky

By means of one-step model calculations the strong in-plane anisotropy seen in angle-resolved photoemission of the well-known iron pnictide prototype compounds BaFe2 As2 and Ba(Fe1MINUS SIGN xCox )2 As2 in their low-temperature antiferromagnetic phases is investigated. The fully relativistic calculations are based on the Korringa-Kohn- Rostoker-Green function approach combined with the coherent potential approximation alloy theory to account for the disorder induced by Co substitution on Fe sites in a reliable way. The results of the calculations can be compared directly to experimental spectra of detwinned single crystals. One finds very good agreement with experiment and can reveal all features of the electronic structure contributing to the in-plane anisotropy. In particular the local density approximation can capture most of the correlation effects for the investigated system without the need for more advanced techniques. In addition, the evolution of the anisotropy for increasing Co concentration x in Ba(Fe1MINUS SIGN x Cox )2 As2 can be tracked almost continuously. The results are also used to discuss surface effects and it is possible to identify clear signatures to make conclusions about different types of surface termination.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/LO1402" target="_blank" >LO1402: CENTEM+</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

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

93

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

'144513-1'-144513-10'

Kód UT WoS článku

000374943900008

EID výsledku v databázi Scopus

2-s2.0-84964597407