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Favorable magnetoelectric phenomenon in Co2MnSi/PbTiO3 (001) ultrathin bilayer: A density functional theory study
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10.1063/1.4824369
/content/aip/journal/jap/114/14/10.1063/1.4824369
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/14/10.1063/1.4824369
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Atomic structures of the 2-ordering CoMnSi (a) and CoMnSi/PbTiO (001) interfaces with PE state (b and c). Here, as examples, the interfaces are set to the CC/TO and CC/PO interfaces for TiO and PbO terminations, respectively.

Image of FIG. 2.
FIG. 2.

Stability diagram of the CoMnSi/PbTiO (001) interfaces with PE state. Here, the stable interface termination is represented as a function of the Mn (vertical) and Co (horizontal) chemical potentials.

Image of FIG. 3.
FIG. 3.

The computational supercell for the inspection of multiferroic. Here, the PbTiO and CoMnSi layers are composed of 7 and 5 unit cells, respectively. As examples, MM/PO (top) and MM/TO (bottom) interfaces are shown. The red dashed line highlights the CoMnSi/PbTiO interface.

Image of FIG. 4.
FIG. 4.

Variation of M-O relative displacement for the PbTiO layer in ultrathin bilayer with MM/TO interface (a) and net spin density (in Å−3) within the (100) plane cutting through Ti atoms at and near the MM/TO interface (b: two periodic units are shown). Here, the change in local magnetization (ΔM) is also displayed as polarization reverses (the right vertical axis in (a)).

Image of FIG. 5.
FIG. 5.

Variation of M-O relative displacement for the PbTiO layer in ultrathin bilayer with CC/PO interface (a), polarization reversal induced spin-dependent charge screening (in units of ), , for the CC/PO interface (b) and net spin density (in Å−3) within the (100) plane cutting through Pb atoms at and near the CC/PO interface (c: two periodic units are shown). Here, the change in local magnetization (ΔM) is also displayed as polarization reverses (the right vertical axis in (a)). Charge screening is interpreted as the difference in charges (in units of ) between P() and P(-) states by integrating the electronic density of states below the Fermi level for the 3 transition-metal atoms.

Image of FIG. 6.
FIG. 6.

Spin-resolved DOS for the atoms at and near the MM/TO interface (left: P() case; right: P(-) case). Positive (negative) value denotes majority (minority) spin. The vertical dashed lines represent the Fermi level. Notice the hybrid peaks (indicated with arrows) between Ti and Mn atoms in the condition of P(). Here, four atomic layers containing interface are shown.

Image of FIG. 7.
FIG. 7.

Spin-resolved DOS for the atoms at and near the CC/PO interface (left: P() case; right: P(-) case). Positive (negative) value denotes majority (minority) spin. The vertical dashed lines represent the Fermi level. Here, four atomic layers containing interface are shown.

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/content/aip/journal/jap/114/14/10.1063/1.4824369
2013-10-07
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Favorable magnetoelectric phenomenon in Co2MnSi/PbTiO3 (001) ultrathin bilayer: A density functional theory study
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/14/10.1063/1.4824369
10.1063/1.4824369
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