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M. Jansen

Publications and source records attributed to M. Jansen.

At least 37 records · Page 2Linked to original sources
arXiv2010

Magnetic structure of the edge-sharing copper oxide chain compound NaCu2O2

Single-crystal neutron diffraction has been used to determine the incommensurate magnetic structure of NaCu2O2, a compound built up of chains of edge-sharing CuO4 plaquettes. Magnetic structures compatible with the lattice symmetry were identified by a group-theoretical analysis, and their magnetic structure factors were compared to the experimentally observed Bragg intensities. In conjunction with other experimental data, this analysis yields an elliptical helix structure in which both the helicity and the polarization plane alternate among copper-oxide chains. This magnetic ground state is discussed in the context of the recently reported multiferroic properties of other copper-oxide chain compounds.

cond-mat.str-el↗
arXiv2009

Interplay between localized and itinerant d electrons in a frustrated metallic antiferromagnet, 2H-AgNiO2

We report the electronic and magnetic behaviour of the frustrated triangular metallic antiferromagnet 2H-AgNiO2 in high magnetic fields (54 T) using thermodynamic and transport measurements. Here localized d electrons are arranged on an antiferromagnetic triangular lattice nested inside a honeycomb lattice with itinerant d electrons. When the magnetic field is along the easy axis we observe a cascade of field-induced transitions, attributed to the competition between easy-axis anisotropy, geometrical frustration and coupling of the localized and itinerant system. The quantum oscillations data suggest that the Fermi surface is reconstructed by the magnetic order but in high fields magnetic breakdown orbits are possible. The itinerant electrons are extremely sensitive to scattering by spin fluctuations and a significant mass enhancement (~ 3) is found.

cond-mat.str-el↗
arXiv2009

Spin dynamics of frustrated easy-axis triangular antiferromagnet 2H-AgNiO2 explored by inelastic neutron scattering

We report inelastic neutron scattering measurements of the spin dynamics in the layered hexagonal magnet 2H-AgNiO2 which has stacked triangular layers of antiferromagnetically-coupled Ni2+ spins (S=1) ordered in a collinear alternating stripe pattern. We observe a broad band of magnetic excitations above a small gap of 1.8 meV and extending up to 7.5 meV, indicating strongly dispersive excitations. The measured dispersions of the boundaries of the powder-averaged spectrum can be quantitatively explained by a linear spin-wave dispersion for triangular layers with antiferromagnetic nearest- and weak next-nearest neighbor couplings, a strong easy-axis anisotropy and additional weak inter-layer couplings. The resulting dispersion relation has global minima not at magnetic Bragg wavevectors but at symmetry-related soft points and we attribute this anomalous feature to the strong competition between the easy-axis anisotropy and the frustrated antiferromagnetic couplings. We have also calculated the quantum corrections to the dispersion relation to order 1/S in spin-wave theory by extending the work of Chubukov and Jolicoeur [Phys. Rev. B v46, 11137 (1992)] and find that the presence of easy-axis anisotropy significantly reduces the quantum renormalizations predicted for the isotropic model.

cond-mat.str-el↗
arXiv2008

Structure prediction based on ab initio simulated annealing for boron nitride

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstrated that this method can be applied to covalent systems, at the example of boron nitride, using ab initio energies in all stages of the optimization, i.e. both during the global search and the subsequent local optimization. Ten low lying structure candidates are presented, including both layered structures and 3d-network structures such as the wurtzite and zinc blende types, as well as a structure corresponding to the beta-BeO type.

cond-mat.mtrl-sci↗
arXiv2008

Phase transition of the nucleon-antinucleon plasma at different ratios

We investigate phase transitions for the Walecka model at very high temperatures. As is well known, depending on the parametrization of this model and for the particular case of a zero chemical potential ($ μ$), a first order phase transition is possible \cite{theis}. We investigate this model for the case in which $ μ\ne 0 $. It turns out that, in this situation, phases with different values of antinucleon-nucleon ratios and net baryon densities may coexist. We present the temperature versus antinucleon-nucleon ratio as well as the temperature versus the net baryon density for the coexistence region. The temperature versus chemical potential phase diagram is also presented.

nucl-th↗
arXiv2008

Incommensurate spin density modulation in a copper-oxide chain compound with commensurate charge order

Neutron diffraction has been used to determine the magnetic structure of Na$_8$Cu$_5$O$_{10}$, a stoichiometric compound containing chains based on edge-sharing CuO$_4$ plaquettes. The chains are doped with 2/5 hole per Cu site and exhibit long-range commensurate charge order with an onset well above room temperature. Below $T_N = 23$ K, the neutron data indicate long-range collinear magnetic order with a spin density modulation whose propagation vector is commensurate along and incommensurate perpendicular to the chains. Competing interchain exchange interactions are discussed as a possible origin of the incommensurate magnetic order.

cond-mat.str-el↗
arXiv2008

Charge disproportionation and collinear magnetic order in the frustrated triangular antiferromagnet AgNiO2

We report a high-resolution neutron diffraction study of the crystal and magnetic structure of the orbitally-degenerate frustrated metallic magnet AgNiO2. At high temperatures the structure is hexagonal with a single crystallographic Ni site, low-spin Ni3+ with spin-1/2 and two-fold orbital degeneracy, arranged in an antiferromagnetic triangular lattice with frustrated spin and orbital order. A structural transition occurs upon cooling below 365 K to a tripled hexagonal unit cell containing three crystallographically-distinct Ni sites with expanded and contracted NiO6 octahedra, naturally explained by spontaneous charge order on the Ni triangular layers. No Jahn-Teller distortions occur, suggesting that charge order occurs in order to lift the orbital degeneracy. Symmetry analysis of the inferred Ni charge order pattern and the observed oxygen displacement pattern suggests that the transition could be mediated by charge fluctuations at the Ni sites coupled to a soft oxygen optical phonon breathing mode. At low temperatures the electron-rich Ni sublattice (assigned to a valence close to Ni2+ with S = 1) orders magnetically into a collinear stripe structure of ferromagnetic rows ordered antiferromagnetically in the triangular planes. We discuss the stability of this uncommon spin order pattern in the context of an easy-axis triangular antiferromagnet with additional weak second neighbor interactions and interlayer couplings.

cond-mat.str-el↗
arXiv2008

Structural stability of Fe5Si3 and Ni2Si studied by high-pressure x-ray diffraction and ab initio total-energy calculations

We performed high-pressure angle dispersive x-ray diffraction measurements on Fe5Si3 and Ni2Si up to 75 GPa. Both materials were synthesized in bulk quantities via a solid-state reaction. In the pressure range covered by the experiments, no evidence of the occurrence of phase transitions was observed. On top of that, Fe5Si3 was found to compress isotropically, whereas an anisotropic compression was observed in Ni2Si. The linear incompressibility of Ni2Si along the c-axis is similar in magnitude to the linear incompressibility of diamond. This fact is related to the higher valence-electron charge density of Ni2Si along the c-axis. The observed anisotropic compression of Ni2Si is also related to the layered structure of Ni2Si where hexagonal layers of Ni2+ cations alternate with graphite-like layers formed by (NiSi)2- entities. The experimental results are supported by ab initio total-energy calculations carried out using density functional theory and the pseudopotential method. For Fe5Si3, the calculations also predicted a phase transition at 283 GPa from the hexagonal P63/mcm phase to the cubic structure adopted by Fe and Si in the garnet Fe5Si3O12. The room-temperature equations of state for Fe5Si3 and Ni2Si are also reported and a possible correlation between the bulk modulus of iron silicides and the coordination number of their minority element is discussed. Finally, we report novel descriptions of these structures, in particular of the predicted high-pressure phase of Fe5Si3 (the cation subarray in the garnet Fe5Si3O12), which can be derived from spinel Fe2SiO4 (Fe6Si3O12).

cond-mat.mtrl-sci↗
arXiv2007

Global exploration of the energy landscape of solids on the ab initio level

Predicting which crystalline modifications can be present in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima has been performed employing a variety of empirical potentials and cost functions followed by a local optimization on the ab initio level. However, this entails the risk of overlooking important modifications that are not modeled accurately using empirical potentials. In order to overcome this critical limitation, we develop an approach to employ ab initio energy functions during the global optimization phase of the structure prediction. As an example, we perform a global exploration of the landscape of LiF on the ab initio level and show that the relevant crystalline modifications are found during the search.

cond-mat.mtrl-sci↗
arXiv2007

Orbital degeneracy removed by charge order in triangular antiferromagnet AgNiO2

We report a high-resolution neutron diffraction study on the orbitally-degenerate spin-1/2 hexagonal antiferromagnet AgNiO2. A structural transition to a tripled unit cell with expanded and contracted NiO6 octahedra indicates root(3) x root(3) charge order on the Ni triangular lattice. This suggests charge order as a possible mechanism of lifting the orbital degeneracy in the presence of charge fluctuations, as an alternative to Jahn-Teller distortions. A novel magnetic ground state is observed at base temperatures with the electron-rich S = 1 Ni sites arranged in alternating ferromagnetic rows on a triangular lattice, surrounded by a honeycomb network of non-magnetic and metallic Ni ions. We also report first-principles band-structure calculations that explain microscopically the origin of these phenomena.

cond-mat.str-el↗
arXiv2007

Anomalous temperature evolution of the internal magnetic field distribution in the charge-ordered triangular antiferromagnet AgNiO2

Zero-field muon-spin relaxation measurements of the frustrated triangular quantum magnet AgNiO2 are consistent with a model of charge disproportionation that has been advanced to explain the structural and magnetic properties of this compound. Below an ordering temperature of T_N=19.9(2) K we observe six distinct muon precession frequencies, due to the magnetic order, which can be accounted for with a model describing the probable muon sites. The precession frequencies show an unusual temperature evolution which is suggestive of the separate evolution of two opposing magnetic sublattices.

cond-mat.str-el↗
arXiv2007

Sr2CrOsO6: Endpoint of a spin polarized metal-insulator transition by 5d band filling

In the search for new spintronic materials with high spin-polarization at room-temperature, we have synthesized an osmium based double perovskite with a Curie-temperature of 725 K. Our combined experimental results confirm the existence of a sizable induced magnetic moment at the Os site, supported by band-structure calculations in agreement with a proposed kinetic energy driven mechanism of ferrimagnetism in these compounds. The intriguing property of Sr2CrOsO6 is that it is at the endpoint of a metal-insulator transition due to 5d band filling, and at the same time ferrimagnetism and high-spin polarization is preserved.

cond-mat.str-el↗
arXiv2005

Spin-1/2 Triangular Lattice with Orbital Degeneracy in a Metallic Oxide Ag2NiO2

A novel metallic and magnetic transition metal oxide Ag2NiO2 is studied by means of resistivity, magnetic susceptibility, specific heat and X-ray diffraction. The crystal structure is characterized by alternating stacking of a Ni3+O2 layer and a (Ag2)+ layer, the former realizing a spin-1/2 triangular lattice with eg orbital degeneracy and the latter providing itinerant electrons. It is found that the NiO2 layer exhibits orbital ordering at Ts = 260 K and antiferromagnetic spin ordering at TN = 56 K. Moreover, a moderately large mass enhancement is found for the itinerant electrons, suggesting a significant contribution from the nearly localized Ni 3d state to the Ag 5s state that forms a broad band.

cond-mat.str-el↗
arXiv2005

Magnetic excitations and phonons in the spin-chain compound NaCu2O2

We report an inelastic light scattering study of single-crystalline NaCu$_2$O$_2$, a spin-chain compound known to exhibit a phase with helical magnetic order at low temperatures. Phonon excitations were studied as a function of temperature and light polarization, and the phonon frequencies are compared to the results of ab-initio lattice dynamical calculations, which are also reported here. The good agreement between the observed and calculated modes allows an assignment of the phonon eigenvectors. Two distinct high-energy two-magnon features as well as a sharp low-energy one-magnon peak were also observed. These features are discussed in terms of the magnon modes expected in a helically ordered state. Their polarization dependence provides evidence of substantial exchange interactions between two closely spaced spin chains within a unit cell. At high temperatures, the spectral features attributable to magnetic excitations are replaced by a broad, quasielastic mode due to overdamped spin excitations.

cond-mat.str-el↗
arXiv2005

Non-equilbrium Dynamics in Amorphous Si_3B_3N_7

We present extensive numerical investigations of the structural relaxation dynamics of a realistic model of the amorphous high-temperature ceramic a-Si$_3$B$_3$N$_7$, probing the mean square displacement (MSD) of the atoms, the bond survival probability (BSP), the average energy, the specific heat, and the two-point energy average. Combining the information from these different sources, we identify a transition temperature $T_c \approx 2000$ K below which the system is no longer ergodic and physical quantities observed over a time $t_{obs}$ show a systematic parametric dependence on the waiting time $t_w$, or age, elapsed after the quench. The aging dynamics 'stiffens' as the system becomes older, which is similar to the behavior of highly idealized models such as Ising spin-glasses and Lennard-Jones glasses.

cond-mat.stat-mech↗
arXiv2005

Wigner crystallization in Na(3)Cu(2)O(4) and Na(8)Cu(5)O(10) chain compounds

We report the synthesis of novel edge-sharing chain systems Na(3)Cu(2)O(4) and Na(8)Cu(5)O(10), which form insulating states with commensurate charge order. We identify these systems as one-dimensional Wigner lattices, where the charge order is determined by long-range Coulomb interaction and the number of holes in the d-shell of Cu. Our interpretation is supported by X-ray structure data as well as by an analysis of magnetic susceptibility and specific heat data. Remarkably, due to large second neighbor Cu-Cu hopping, these systems allow for a distinction between the (classical) Wigner lattice and the 4k_F charge-density wave of quantum mechanical origin.

cond-mat.str-el↗
arXiv2004

Helicoidal magnetic order in a clean copper oxide spin chain compound

We report susceptibility, specific heat, and neutron diffraction measurements on NaCu$_2$O$_2$, a spin-1/2 chain compound isostructural to LiCu$_2$O$_2$, which has been extensively investigated. Below 13 K, we find a long-range ordered, incommensurate magnetic helix state with a propagation vector similar to that of LiCu$_2$O$_2$. In contrast to the Li analogue, substitutional disorder is negligible in NaCu$_2$O$_2$. We can thus rule out that the helix is induced by impurities, as was claimed on the basis of prior work on LiCu$_2$O$_2$. A spin Hamiltonian with frustrated longer-range exchange interactions provides a good description of both the ordered state and the paramagnetic susceptibility.

cond-mat.str-el↗