Mixed magnetic edge states in graphene quantum dots

Graphene quantum dots (GQDs) exhibit abundant magnetic edge states with promising applications in spintronics. Hexagonal zigzag GQDs possess a ground state with an antiferromagnetic (AFM) inter-edge coupling, followed by a metastable state with ferromagnetic (FM) inter-edge coupling. By analyzing the Hubbard model and performing large-scale spin-polarized density functional theory calculations containing thousands of atoms, we predict a series of new mixed magnetic edge states of GQDs arising from the size effect, namely mix-n, where n is the number of spin arrangement parts at each edge, with parallel spin in the same part and anti-parallel spin between adjacent parts. In particular, we demonstrate that the mix-2 state of bare GQDs (C6N2) appears when N ≥ 4 and the mix-3 state appears when N ≥ 6, where N is the number of six-membered-ring at each edge, while the mix-2 and mix-3 magnetic states appear in the hydrogenated GQDs with N = 13 and N = 15, respectively.

Ground State, Magnetization Process and Bipartite Quantum Entanglement of a Spin-1/2 Ising–Heisenberg Model on Planar Lattices of Interconnected Trigonal Bipyramids

The ground state, magnetization scenario and the local bipartite quantum entanglement of a mixed spin-1/2 Ising–Heisenberg model in a magnetic field on planar lattices formed by identical corner-sharing bipyramidal plaquettes is examined by combining the exact analytical concept of generalized decoration-iteration mapping transformations with Monte Carlo simulations utilizing the Metropolis algorithm. The ground-state phase diagram of the model involves six different phases, namely, the standard ferrimagnetic phase, fully saturated phase, two unique quantum ferrimagnetic phases, and two macroscopically degenerate quantum ferrimagnetic phases with two chiral degrees of freedom of the Heisenberg triangular clusters. The diversity of ground-state spin arrangement is manifested themselves in seven different magnetization scenarios with one, two or three fractional plateaus whose values are determined by the number of corner-sharing plaquettes. The low-temperature values of the concurrence demonstrate that the bipartite quantum entanglement of the Heisenberg spins in quantum ferrimagnetic phases is field independent, but twice as strong if the Heisenberg spin arrangement is unique as it is two-fold degenerate.

Suppression of the Cycloidal Spin Arrangement in BiFeO3 Caused by the Mechanically Induced Structural Distortion and Its Effect on Magnetism

Bismuth ferrite (BiFeO3) particles are prepared by a combined mechanochemical−thermal processing of a Bi2O3 + α-Fe2O3 mixture. Structural, magnetic, hyperfine, morphological and chemical properties of the as-prepared BiFeO3 are studied using X-ray diffraction (Rietveld refinement), 57Fe Mössbauer spectroscopy, SQUID magnetometry, electron microscopy and energy dispersive X-ray spectroscopy. It is revealed that the structure of the ferrite exhibits the long-range distortion (significantly tilted FeO6 octahedra) and the short-range disorder (deformed FeO6 octahedra). Consequently, these structural features result in the suppression of a space modulated cycloidal spin arrangement in the material. The latter manifests itself by the appearance of only single spectral component in the 57Fe Mössbauer spectrum of BiFeO3. The macroscopic magnetic behavior of the material is interpreted as a superposition of ferromagnetic and antiferromagnetic contributions with a large coercive field and remanent magnetization. Taking into account the average particle size of the as-prepared BiFeO3 particles (∼98 nm), exceeding the typical period length of cycloid (∼62 nm), both the suppression of the spiral spin structure in the material and its partly ferromagnetic behavior are attributed to the crystal lattice distortion caused by mechanical stress during the preparation procedure.

Magnetic Structure of CoO

The paper reports evidence that the multi-spin-axis magnetic structure proposed in 1964 by van Laar is realized in antiferromagnetic CoO. This tetragonal spin arrangement produces both the strong tetragonal and the weaker monoclinic distortion experimentally observed in this material. The monoclinic distortion is proposed to be a “monoclinic-like” distortion of the array of the oxygen atoms, comparable with the rhombohedral-like distortion of the oxygen atoms recently proposed to be present in NiO and MnO. The monoclinic-like distortion has no influence on the tetragonal magnetic structure, which is generated by a special nonadiabatic atomic-like motion of the electrons near the Fermi level. It is argued that it is this atomic-like motion that qualifies CoO to be a Mott insulator.

Charge-Order Phase Transition in the Quasi One-Dimensional Organic Conductor $${\hbox {(TMTTF)}}_2 {\hbox {NO}}_3$$

Low-dimensional organic conductors show a rich phase diagram, which has, despite all efforts, still some unexplored regions. Charge ordered phases present in many compounds of the $${\hbox {(TMTTF)}}_2X$$ (TMTTF) 2 X family are typically studied with their unique electronic properties in mind. An influence on the spin arrangement is, however, not expected at first glance. Here, we report temperature and angle dependent electron spin resonance (ESR) measurements on the quasi one-dimensional organic conductor $${\hbox {(TMTTF)}}_2 {\hbox {NO}}_3$$ (TMTTF) 2 NO 3 . We found that the $${\hbox {(TMTTF)}}_2 {\hbox {NO}}_3$$ (TMTTF) 2 NO 3 compound develops a peculiar anisotropy with a doubled periodicity ($$ab'$$ a b ′ -plane) of the ESR linewidth below about $$T_{\text {CO}}= ({250\pm 10})~\hbox {K}$$ T CO = ( 250 ± 10 ) K . This behavior is similar to observations in the related compounds $${\hbox {(TMTTF)}}_2X$$ (TMTTF) 2 X ($$X = {\hbox {PF}}_6$$ X = PF 6 , $${\hbox {SbF}}_6$$ SbF 6 and $${\hbox {AsF}}_6$$ AsF 6 ), where it has been attributed to relaxation processes of magnetically inequivalent sites in the charge-ordered state. For the structural analogous $${\hbox {(TMTTF)}}_2 {\hbox {ClO}}_4$$ (TMTTF) 2 ClO 4 , known for the absence of charge order, such angular dependence of the ESR signal is not observed. Therefore, our ESR measurements lead us to conclude that a charge-order phase is stabilized in the title compound below $$T_{\text {CO}} \approx 250~\hbox {K}$$ T CO ≈ 250 K .

Proof of the elusive high-temperature incommensurate phase in CuO by spherical neutron polarimetry

CuO is the only known binary multiferroic compound, and due to its high transition temperature into the multiferroic state, it has been extensively studied. In comparison to other prototype multiferroics, the nature and even the existence of the high-temperature incommensurate paraelectric phase (AF3) were strongly debated—both experimentally and theoretically—since it is stable for only a few tenths of a kelvin just below the Néel temperature. Until now, there is no proof by neutron diffraction techniques owing to its very small ordered Cu magnetic moment. Here, we demonstrate the potential of spherical neutron polarimetry, first, in detecting magnetic structure changes, which are not or weakly manifest in the peak intensity and, second, in deducing the spin arrangement of the so far hypothetic AF3 phase. Our findings suggest two coexisting spin density waves emerging from an accidental degeneracy of the respective states implying a delicate energy balance in the spin Hamiltonian.

The Structural and Magnetic Properties of FeII and CoII Complexes with 2-(furan-2-yl)-5-pyridin-2-yl-1,3,4-oxadiazole

Two novel coordination compounds containing heterocyclic bidentate N,N-donor ligand 2-(furan-2-yl)-5-(pyridin-2-yl)-1,3,4-oxadiazole (fpo) were synthesized. A general formula for compounds originating from perchlorates of iron, cobalt, and fpo can be written as: [M(fpo)2(H2O)2](ClO4)2 (M = Fe(II) for (1) Co(II) for (2)). The characterization of compounds was performed by general physico-chemical methods—elemental analysis (EA), Fourier transform infrared spectroscopy (FT-IR), nuclear magnetic resonance (NMR) in case of organics, and single crystal X-ray diffraction (sXRD). Moreover, magneto-chemical properties were studied employing measurements in static field (DC) for 1 and X-band EPR (Electron paramagnetic resonance), direct current (DC), and alternating current (AC) magnetic measurements in case of 2. The analysis of DC magnetic properties revealed a high spin arrangement in 1, significant rhombicity for both complexes, and large magnetic anisotropy in 2 (D = −21.2 cm−1). Moreover, 2 showed field-induced slow relaxation of the magnetization (Ueff = 65.3 K). EPR spectroscopy and ab initio calculations (CASSCF/NEVPT2) confirmed the presence of easy axis anisotropy and the importance of the second coordination sphere.

Cocrystals of Li+ encapsulated fullerenes and Tb(iii) double-decker single molecule magnet in a quasi-kagome lattice

Cocrystallization of a lithium ion encapsulated fullerene with a terbium(iii) phthalocyaninato porphyrinato double-decker single-molecule magnet results in a quasi-kagome lattice packing showing ferromagnetic spin arrangement.