Two-dimensional ferroelectrics from high throughput computational screening

Kruse, Mads; Petralanda, Urko; Jacobsen, Karsten; Thygesen, Kristian Sommer; Olsen, Thomas

doi:10.48550/arxiv.2209.13911

Cited by 1 publication

(1 citation statement)

References 38 publications

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“…[31] finds the polarization to be aligned with Q in agreement with the symmetry considerations above. Finally, the values for the spontaneous polarization in table II may be compared with those of ordinary 2D ferroelectrics, which are typically on the order of a few hundred pC/m for in-plane ferroelectrics and a few pC/m for out-of-plane ferroelectrics [63] .…”

Section: B Spontaneous Polarization Of Ab 2 Materialsmentioning

confidence: 99%

Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations

Olsen¹

2023

Preprint

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We present a computational search for spin spiral ground states in two-dimensional transition metal halides that are experimentally known as van der Waals bonded bulk materials. Such spin spirals break the rotational symmetry of the lattice and lead to polar ground states where the axis of polarization is strongly coupled to the magnetic order (type II multiferroics). We apply the generalized Bloch theorem in conjunction with noncollinear density functional theory calculations to find the spiralling vector that minimizes the energy and then include spin-orbit coupling to calculate the preferred orientation of the spin plane with respect to the spiral vector. We find a wide variety of magnetic orders ranging from ferromagnetic, stripy anti-ferromagnetic, 120 • non-collinear structures and incommensurate spin spirals. The latter two introduce polar axes and are found in the majority of materials considered here. The spontaneous polarization is calculated for the incommensurate spin spirals by performing full supercell relaxation including spinorbit coupling and the induced polarization is shown to be strongly dependent on the orientation of the spiral planes. We also test the effect of Hubbard corrections on the results and find that for most materials LDA+U results agree qualitatively with LDA. An exception is the Mn halides, which are found to exhibit incommensurate spin spiral ground states if Hubbard corrections are included whereas bare LDA yields a 120 • non-collinear ground state.

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Section: B Spontaneous Polarization Of Ab 2 Materialsmentioning

confidence: 99%

Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations

Olsen¹

2023

Preprint

View full text Add to dashboard Cite

show abstract

Two-dimensional ferroelectrics from high throughput computational screening

Cited by 1 publication

References 38 publications

Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations

Type II multiferroic order in two-dimensional transition metal halides from first principles spin-spiral calculations

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