Nanoskyrmion engineering with 
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-electron materials: Sn monolayer on a SiC(0001) surface

Badrtdinov, Danis I.; Nikolaev, S. A.; Руденко, А. Н.; Katsnelson, M. I.; Мазуренко, В. В.

doi:10.1103/physrevb.98.184425

Cited by 8 publications

(5 citation statements)

References 39 publications

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“…The nickel moment from the Wannier analysis (and its dependence on R + 1 ) is in good agreement (∼ 0.01 µ B ) with the moments in Ni PAW spheres. This indicates that the magnetism is localized around the atoms, instead of in the interstitial regions 47 . Similarly to the PAW estimation, the Wannier based oxygen magnetic moments for all magnetic configurations are very small (less than 0.05 µ B ).…”

Section: A Magnetic Moment Analysismentioning

confidence: 97%

Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models

Badrtdinov,

Hampel,

Dreyer

2021

Preprint

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We use density-functional theory calculations to explore the magnetic properties of perovskite rare-earth nickelates, RNiO3, by constructing microscopic magnetic models containing all relevant exchange interactions via Wannierization and Green's function techniques. These models elucidate the mechanism behind the formation of antiferromagnetic order with the experimentally observed propagation vector, and explain the reason previous DFT plus Hubbard U calculations favored ferromagnetic order. We perform calculations of magnetic moments and exchange-coupling parameters for different amplitudes of the R + 1 breathing mode distortion, which results in expanded and compressed NiO6 octahedra. We find that the magnetic moment vanishes for the "short bond" nickels, i.e., the ones in the compressed octahedra. The inclusion of spin-orbit coupling demonstrates that the magnetic anisotropy is very small, while the magnetic moment of the short bond nickel atoms tend to zero even for the noncollinear case. Our results provide a clear picture of the trends of the magnetic order across the nickelate series and give insights into the coupling between magnetic order and structural distortions.

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Section: A Magnetic Moment Analysismentioning

confidence: 97%

Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models

Badrtdinov,

Hampel,

Dreyer

2021

Preprint

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“…This can be related to the following factors: (i) Along the zigzag direction, cobalt adatoms are placed much closer to each other, enhancing the FM direct exchange coupling [39,40]; (ii) The Co-P-Co angle for zigzag HH and LL configurations equals to 74.5…”

Section: Short-range Interactionsmentioning

confidence: 99%

Control of magnetic interactions between surface adatoms via orbital repopulation

Badrtdinov¹,

Руденко²,

Katsnelson³

et al. 2020

2D Mater.

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We propose a reversible mechanism for switching Heisenberg-type exchange interactions between deposited transition metal adatoms from ferromagnetic to antiferromagnetic. Using first-principles calculations, we show that this mechanism can be realized for cobalt atoms on the surface of black phosphorus by making use of electrically-controlled orbital repopulation, as recently demonstrated by scanning probe techniques [Nat. Commun. 9, 3904 (2018)]. We find that field-induced repopulation not only affects the spin state, but also causes considerable modification of exchange interaction between adatoms, including its sign. Our model analysis demonstrates that variable adatom-substrate hybridization is a key factor responsible for this modification. We perform quantum simulations of inelastic tunneling characteristics and discuss possible ways to verify the proposed mechanism experimentally.

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“…where t ij is the hopping integral, U ij = U ii − U ij is an effective screened Coulomb repulsion parameter [57,58], and J F ij is the direct exchange. The direct exchange depends on the overlap between the magnetic orbitals.…”

Section: Direct Exchangementioning

confidence: 99%

Origin of up-up-down-down magnetic order in Cu2GeO4

2019

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We use density-functional band-structure calculations to explore the origin of the up-up-downdown (UUDD) magnetic order in Cu2GeO4 with the frustrated J1 − J2 spin chains coupled into layers within the spinel-like crystal structure. In contrast to earlier studies, we find that the nearestneighbor coupling J1 may be negligibly small, owing to a nearly perfect compensation of the ferromagnetic direct exchange and antiferromagnetic superexchange. Under this condition, weak symmetric anisotropy of the exchange couplings gives rise to the UUDD order observed experimentally and also elucidates the non-trivial ordering pattern between the layers, whereas a small Dzyaloshinsky-Moriya interaction causes a spin canting that may generate local electric polarization. We argue that the buckling of the copper chains plays a crucial role in the suppression of J1 in Cu2GeO4 and sets this compound apart from other J1 − J2 chain magnets. I. INTRODUCTIONCopper oxides built by chains of edge-sharing CuO 4 plaquettes serve as material prototypes of frustrated spin-1 2 chains with competing nearest-neighbor and nextnearest-neighbor interactions J 1 and J 2 , respectively. This simple spin model received ample attention [1] triggered by the prospects of chiral, multipolar, and spinnematic phases that may occur therein [2][3][4][5][6][7][8]. Whereas long-range order does not take place in one dimension (1D), interchain couplings in real materials will usually cause three-dimensional (3D) collinear or noncollinear order depending on the J 2 /J 1 ratio. On the classical level, incommensurate spiral order appears for J 2 /|J 1 | > 1 4 , whereas at J 2 /|J 1 | < 1 4 the second-neighbor coupling is not strong enough to tilt the spins, and the collinear ferromagnetic or up-down-up-down antiferromagnetic order form depending on the sign of J 1 . Quantum effects preserve the spiral state in the case of ferromagnetic (FM) J 1 [9], but destroy the order and open a spin gap for antiferromagnetic (AFM) J 1 at J 2 /J 1 > 0.241 [10][11][12].Real-world prototypes of the J 1 − J 2 spin chains will typically follow one of these scenarios. The majority of quasi-1D copper oxides reveal J 2 /|J 1 | > 1 4 with FM J 1 and develop the incommensurate spiral order [13][14][15][16]. Li 2 CuO 2 [17,18] and CuAs 2 O 4 [19] are notable exceptions, where J 1 is also FM, but J 2 /|J 1 | < 1 4 renders spin alignment along the chains purely ferromagnetic. Spin-chain compounds with AFM J 1 are more rare, although tentative indications of the spin-gap formation at J 2 /J 1 > 0.241 have been reported [20].One puzzling case in this series is Cu 2 GeO 4 [21] that reveals an unanticipated antiferromagnetic up-up-downdown (UUDD) order [22] despite the prediction of FM J 1 * altsirlin@gmail.com and AFM J 2 , both of the same magnitude [23]. This parameter regime would normally lead to the incommensurate spiral order, similar to LiCuVO 4 , CuCl 2 , and other J 1 − J 2 cuprates. Here, we address this discrepancy and first analyze whether additional terms beyond J 1 and J 2 could...

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Nanoskyrmion engineering with sp -electron materials: Sn monolayer on a SiC(0001) surface

Cited by 8 publications

References 39 publications

Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models

Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models

Control of magnetic interactions between surface adatoms via orbital repopulation

Origin of up-up-down-down magnetic order in Cu2GeO4

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