Abstract
Materials that are simultaneously ferromagnetic and ferroelectric – multiferroics – promise the control of disparate ferroic orders, leading to technological advances in microwave magnetoelectric applications and next generation of spintronics. Single-phase multiferroics are challenged by the opposite d-orbital occupations imposed by the two ferroics, and heterogeneous nanocomposite multiferroics demand ingredients’ structural compatibility with the resultant multiferroicity exclusively at inter-materials boundaries. Here we propose the two-dimensional heterostructure multiferroics by stacking up atomic layers of ferromagnetic Cr2Ge2Te6 and ferroelectric In2Se3, thereby leading to all-atomic multiferroicity. Through first-principles density functional theory calculations, we find as In2Se3 reverses its polarization, the magnetism of Cr2Ge2Te6 is switched, and correspondingly In2Se3 becomes a switchable magnetic semiconductor due to proximity effect. This unprecedented multiferroic duality (i.e., switchable ferromagnet and switchable magnetic semiconductor) enables both layers for logic applications. Van der Waals heterostructure multiferroics open the door for exploring the low-dimensional magnetoelectric physics and spintronic applications based on artificial superlattices.
Highlights
MethodsAll the calculations were performed by the density functional theory (DFT) method implemented in Vienna ab initio Simulation Package (VASP)[34], with the Perdew-Burke-Ernzerhof (PBE) functional[35] in the scheme of generalized gradient approximation (GGA)
Through first-principles density functional theory (DFT) calculations based on a bilayer heterostructure of ferromagnetic Cr2Ge2Te6 and ferroelectric In2Se3 monolayers[18,19,20,21], we discovered a strong interlayer magnetoelectric effect: the reversal electric polarizations in In2Se3 switches the magnetocrystalline anisotropy of Cr2Ge2Te6 between out-of-plane and in-plane orientations
We employed first-principles DFT calculations on a Van der Waals (vdW) heterostructure consisting of ferromagnetic Cr2Ge2Te6 and ferroelectric In2Se3 monolayers
Summary
All the calculations were performed by the DFT method implemented in Vienna ab initio Simulation Package (VASP)[34], with the Perdew-Burke-Ernzerhof (PBE) functional[35] in the scheme of generalized gradient approximation (GGA). The main data was calculated by GGA + U based on the Liechtenstein approach with U = 0.5 eV and J = 0.0 eV. The van der Waals interatomic forces are described by the D2 Grimme method[36]. The K-mesh of 6 × 6 × 1 and the energy cutoff of 300 eV are used for the structural optimization. The dipole correction is included to exclude spurious dipole–dipole interaction between periodic images
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