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Statements

Subject Item
n2:RIV%2F68378271%3A_____%2F08%3A00313226%21RIV09-AV0-68378271
rdf:type
n5:Vysledek skos:Concept
dcterms:description
Spinové, nábojové a orbitální uspořádání v YBaT2O5 (T = Mn, Fe, Co) bylo studováno pomocí výpočtů elektronové struktury metodou DFT (density functional theory). Výpočty byly provedeny pro nemagnetické, feromagnetické a antiferomagnetické uspořádání. Ferimagnetický základní stav byl nalezen pro YBaMn2O5, zatímco pro YBaFe2O5 and YBaCo2O5 byl nalezen antiferomagnetický základní stav. Jednotlivé fáze vykazují podstatné rozdíly v orbitálním uspořádání v závislosti na zaplnění d-orbitalu. 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 respect to 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. 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 respect to 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.
dcterms:title
Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co) Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co) DFT (Density Functional Theory) studium spinového, nábojového a orbitálního uspořádání v YBaT2O 5 (T = Mn, Fe, Co)
skos:prefLabel
Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co) Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co) DFT (Density Functional Theory) studium spinového, nábojového a orbitálního uspořádání v YBaT2O 5 (T = Mn, Fe, Co)
skos:notation
RIV/68378271:_____/08:00313226!RIV09-AV0-68378271
n3:aktivita
n15:Z
n3:aktivity
Z(AV0Z10100521)
n3:cisloPeriodika
15
n3:dodaniDat
n11:2009
n3:domaciTvurceVysledku
n8:1571214
n3:druhVysledku
n13:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
362505
n3:idVysledku
RIV/68378271:_____/08:00313226
n3:jazykVysledku
n17:eng
n3:klicovaSlova
spin ordering; orbital ordering; transition metal oxides; DFT calculation
n3:klicoveSlovo
n7:DFT%20calculation n7:orbital%20ordering n7:spin%20ordering n7:transition%20metal%20oxides
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[7E07384EC7B0]
n3:nazevZdroje
Inorganic Chemistry
n3:obor
n4:BM
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n11:2008
n3:svazekPeriodika
47
n3:tvurceVysledku
Vidya, R. Ravindran, P. Knížek, Karel Kjekshus, A. Fjellvåg, H.
n3:wos
000257991000012
n3:zamer
n10:AV0Z10100521
s:issn
0020-1669
s:numberOfPages
13