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| Description
| - 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. (en)
- 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. (cs)
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| Title
| - 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) (cs)
- Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co) (en)
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| skos:prefLabel
| - 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) (cs)
- Density Functional Theory studies of spin, charge, and orbital ordering in YBaT2O 5 (T = Mn, Fe, Co) (en)
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| skos:notation
| - RIV/68378271:_____/08:00313226!RIV09-AV0-68378271
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/68378271:_____/08:00313226
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - spin ordering; orbital ordering; transition metal oxides; DFT calculation (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Knížek, Karel
- Fjellvåg, H.
- Kjekshus, A.
- Ravindran, P.
- Vidya, R.
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| http://linked.open...ain/vavai/riv/wos
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| http://linked.open...n/vavai/riv/zamer
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| number of pages
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