Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A2V2O7 (A= Fe and Co) compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43952399" target="_blank" >RIV/49777513:23640/18:43952399 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.06.318" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2018.06.318</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.06.318" target="_blank" >10.1016/j.jallcom.2018.06.318</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A2V2O7 (A= Fe and Co) compounds

Popis výsledku v původním jazyce

Optical and magnetic features of the A2V2O2 (A = Fe and Co) compounds are explored. Density functional theory (DFT) within a framework of FPLAPW (full-potential linearized augmented plane wave) method, as well as generalized gradient approximation plus the Hubbard parameter (GGA+U) and Hubbard onsite Coulomb interaction corrections are applied. U is evaluated assuming constraint generalized gradient approximation for transition metals Fe/Co and V. The calculated band structures for the Fe doped compounds demonstrate the metallic nature while for the Co doped we observe half metallicity possessing 100% spin polarization in the vicinity of the Fermi level. The influence of Fe/Co and V magnetic moment (mB) on the electronic, magnetic and optical features is explored in details additionally. The optical constants reveal the strong response for A2V2O2 (A = Fe and Co) in the IR (infra-red region) and UV (Ultra Violet) regions.

Název v anglickém jazyce

Effect of Coulomb interactions on optoelectronic and magnetic properties of novel A2V2O7 (A= Fe and Co) compounds

Popis výsledku anglicky

Optical and magnetic features of the A2V2O2 (A = Fe and Co) compounds are explored. Density functional theory (DFT) within a framework of FPLAPW (full-potential linearized augmented plane wave) method, as well as generalized gradient approximation plus the Hubbard parameter (GGA+U) and Hubbard onsite Coulomb interaction corrections are applied. U is evaluated assuming constraint generalized gradient approximation for transition metals Fe/Co and V. The calculated band structures for the Fe doped compounds demonstrate the metallic nature while for the Co doped we observe half metallicity possessing 100% spin polarization in the vicinity of the Fermi level. The influence of Fe/Co and V magnetic moment (mB) on the electronic, magnetic and optical features is explored in details additionally. The optical constants reveal the strong response for A2V2O2 (A = Fe and Co) in the IR (infra-red region) and UV (Ultra Violet) regions.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

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

2018

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

—

Svazek periodika

766

Číslo periodika v rámci svazku

OCT 25 2018

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

10

Strana od-do

536-545

Kód UT WoS článku

000444617200064

EID výsledku v databázi Scopus

2-s2.0-85049460787