DFT (Density Functional Theory) studium spinového, nábojového a orbitálního uspořádání v YBaT2O 5 (T = Mn, Fe, Co)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F08%3A00313226" target="_blank" >RIV/68378271:_____/08:00313226 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co)

Popis výsledku v původním jazyce

We have studied variations in spin, charge, and orbital ordering in terms of d-band filling for YBaT2O5 (T = Mn, Fe, Co) using density functional theory. We have carried out calculations for nonmagnetic, ferromagnetic, and antiferromagnetic configurations. A ferrimagnetic ground state was established for YBaMn2O5, whereas YBaFe2O5 and YBaCo2O5 have antiferromagnetic ground states; all of these results are in agreement with experimental findings. Substantial differences in ordering patterns with respectto d-band filling were found. Ordering of the dz2 orbital of Mn in YBaMn2O5 gave rise to G-type ferrimagnetic spin ordering along the c direction and checkerboard-type charge ordering, whereas ordering of the dx2-y2 orbital of Fe in YBaFe2O5 caused G-type antiferromagnetic spin ordering along the b direction and stripetype charge ordering. Similarly, a complex pattern of orbital ordering in YBaCo2O5 activated spin and charge orderings similar to those in YBaFe2O5.

Název v anglickém jazyce

Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co)

Popis výsledku anglicky

We have studied variations in spin, charge, and orbital ordering in terms of d-band filling for YBaT2O5 (T = Mn, Fe, Co) using density functional theory. We have carried out calculations for nonmagnetic, ferromagnetic, and antiferromagnetic configurations. A ferrimagnetic ground state was established for YBaMn2O5, whereas YBaFe2O5 and YBaCo2O5 have antiferromagnetic ground states; all of these results are in agreement with experimental findings. Substantial differences in ordering patterns with respectto d-band filling were found. Ordering of the dz2 orbital of Mn in YBaMn2O5 gave rise to G-type ferrimagnetic spin ordering along the c direction and checkerboard-type charge ordering, whereas ordering of the dx2-y2 orbital of Fe in YBaFe2O5 caused G-type antiferromagnetic spin ordering along the b direction and stripetype charge ordering. Similarly, a complex pattern of orbital ordering in YBaCo2O5 activated spin and charge orderings similar to those in YBaFe2O5.

Druh

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

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2008

Kód důvěrnosti údajů

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

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

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Svazek periodika

47

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

13

Strana od-do

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Kód UT WoS článku

000257991000012

EID výsledku v databázi Scopus

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