About: Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations     Goto   Sponge   NotDistinct   Permalink

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  • Density functional calculations for 40- and 90-atom supercells of SrTiO3 doped by manganese have been performed by using the all-electron, full-potential local-orbital scheme. It is shown that Mn ion substituting for Sr occupies the off-central position. The ions of the host lattice also change their equilibrium positions when the material is doped, and the ground-state structure becomes polar. The calculated spontaneous magnetic moment of Sr(1x)MnxTiO3 is 5 B/Mn ion, in contrast to Sr(1x)MnxTiO3 which exhibits the moment of 3 B/Mn.
  • Density functional calculations for 40- and 90-atom supercells of SrTiO3 doped by manganese have been performed by using the all-electron, full-potential local-orbital scheme. It is shown that Mn ion substituting for Sr occupies the off-central position. The ions of the host lattice also change their equilibrium positions when the material is doped, and the ground-state structure becomes polar. The calculated spontaneous magnetic moment of Sr(1x)MnxTiO3 is 5 B/Mn ion, in contrast to Sr(1x)MnxTiO3 which exhibits the moment of 3 B/Mn. (en)
Title
  • Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations
  • Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations (en)
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  • Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations
  • Evidence for impurity-induced polar state in Sr(1x)MnxTiO3 from density functional calculations (en)
skos:notation
  • RIV/68378271:_____/09:00331831!RIV10-AV0-68378271
http://linked.open...avai/riv/aktivita
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  • Z(AV0Z10100521)
http://linked.open...iv/cisloPeriodika
  • 13
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  • 313959
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  • RIV/68378271:_____/09:00331831
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  • magnetoelectric; DFT calculations; dipole defect (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [0514B7BFFB78]
http://linked.open...i/riv/nazevZdroje
  • Physical Review. B
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  • 79
http://linked.open...iv/tvurceVysledku
  • Kuzian, R. O.
  • Laguta, Valentyn
  • Hayn, R.
  • Kondakova, I. V.
  • Raymond, L.
http://linked.open...ain/vavai/riv/wos
  • 000268618100038
http://linked.open...n/vavai/riv/zamer
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  • 1098-0121
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