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arXiv2012

Polarisation dependence of magnetic Bragg scattering in YMn$_2$O$_5$

The polarisation dependence of the intensity of elastic magnetic scattering from \ymno\ single crystals has been measured at 25 K in magnetic fields between 1 and 9 T. A significant polarisation dependence was observed in the intensities of magnetic satellite reflections, propagation vector $ \pv=0.5,0,0.25$ measured with both the [100] and [010] axes parallel to the common polarisation and applied field direction. The intensity asymmetries $A$ observed in sets of orthorhombicly equivalent reflections show systematic relationships which allow the phase relationship between different components of their magnetic interaction vectors to be determined. They fix the orientation relationships between the small $y$ and $z$ moments on the \mnfp\ and \mntp\ sub-lattices and lend support to the structure reported by Kim et al. It was found that that $A(hkl)\ne A(\bar h\bar k\bar l)$ which suggests that there is a small modulation of the nuclear structure which has the same wave-vector as the magnetic modulation leading to a small nuclear structure factor for the satellite reflections. The differences $A(hkl)- A(\bar h\bar k\bar l)$ observed indicate shifts in the atomic positions of order 0.005 Å.

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arXiv2013

Magnetic and electric properties of CaMn7O12 based multiferroic compounds: effect of electron doping

The mixed-valent multiferroic compound CaMn7O12 is studied for its magnetic and electric properties. The compound undergoes magnetic ordering below 90 K with a helimagnetic structure followed by a low temperature magnetic anomaly observed around 43 K. The present study shows that the magnetic anomaly at 43 K is associated with thermal hysteresis indicating first order nature of the transition. The compound also shows field-cooled magnetic memory and relaxation below 43 K, although no zero-field-cooled memory is present. Clear magnetic hysteresis loop is present in the magnetization versus field measurements signifying the presence of some ferromagnetic clusters in the system. We doped trivalent La at the cite of divalent Ca expecting to enhance the fraction of Mn$^{3+}$ ions. The La doped samples show reduced magnetization, although the temperatures associated with the magnetic anomalies remain almost unaltered. Interestingly, the spontaneous electrical polarization below 90 K increases drastically on La substitution. We propose that the ground state of the pure as well as the La doped compositions contain isolated superparamagnetic like clusters, which can give rise to metastability in the form of field-cooled memory and relaxation. The ground state is not certainly spin glass type as it is evident from the absence of zero-field-cooled memory and frequency shift in the ac suceptibility measurements.

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arXiv2013

Low temperature high magnetic field $^{57}Fe$ M$\ddot{o}$ssbauer study of kinetic arrest in $Hf_{0.77}Ta_{0.23}Fe_2$

Low temperature high magnetic field $^{57}Fe$ M$\ddot{o}$ssbauer measurements were carried out on inter-metallic $Hf_{0.77}Ta_{0.23}Fe_2$ compound by following novel paths in H-T space. The ferromagnetic (FM) fraction at 5K and zero magnetic field is shown to depend on cooling field i.e., higher the field higher is the FM fraction. M$\ddot{o}$ssbauer spectra collected in the presence of 4 Tesla magnetic field shows that the antiferromagnetic (AFM) spins cant with respect to the applied magnetic field and hence, contribute to the total bulk magnetization in this compound. The data also show induced magnetic moment even at the 2a site of AFM phase. M$\ddot{o}$ssbauer spectra collected using CHUF (cooling and heating in un-equal magnetic fields) protocol shows re-entrant transition when sample is cooled in zero field and measured during warming in 4 Tesla showing FM state as the equilibrium state. The present work is the first microscopic experimental evidence for the de-vitrification of kinetically arrested magnetic state.

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arXiv2013

PbCu3TeO7: An S=1/2 staircase Kagome lattice with significant intra- and inter-plane couplings

We have synthesized polycrystalline and single crystal samples of PbCu3TeO7 and studied its properties via magnetic susceptibility chi(T) and heat-capacity Cp(T) measurements and also electronic structure calculations. Whereas the crystal structure is suggestive of the presence of a quasi-2D network of Cu2+ (S = 1/2) buckled staircase Kagome layers, the chi(T) data show magnetic anisotropy and three magnetic anomalies at temperatures, TN1 ~ 36 K, TN2 ~ 25 K, TN3 ~ 17 K, respectively. The chi(T) data follow the Curie-Weiss law above 200 K and a Curie-Weiss temperature Theta_CW ~ -150 K is obtained. The data deviate from the simple Curie-Weiss law below 200 K, which is well above TN1, suggesting the presence of competing magnetic interactions. The magnetic anomaly at TN3 appears to be of first-order from magnetization measurements, although our heat-capacity Cp(T) results do not display any anomaly at TN3. The hopping integrals obtained from our electronic structure calculations suggest the presence of significant intra-Kagome (next-nearest neighbor and diagonal) and inter-Kagome couplings. These couplings take the PbCu3TeO7 system away from a disordered ground state and lead to long-range order, in contrast to what might be expected for an ideal (isotropic) 2D Kagome system.

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arXiv2013

Charge-Ordering Transition in (TMTTF)$_2$X Explored via Dilatometry

Charge-ordering phenomena have been highly topical over the last few years. A phase transition towards a charge ordered state has been observed experimentally in several classes of materials. Among them, many studies have been devoted to the family of quasi-one dimensional organic charge-transfer salts (TMTTF)$_2$X, where (TMTTF) stands for tetramethyltetrathiafulvalene and X for a monovalent anion (X = PF$_6$, AsF$_6$ and SbF$_6$). However, the relationship between the electron localization phenomena and the role of the lattice distortion in stabilizing the charge-ordering pattern is poorly documented in the literature. Here we present a brief overview of selected literature results with emphasis placed on recent thermal expansion experiments probing the charge-ordering transition of these salts.

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arXiv2013

A possibility of high spin hole states in doped CoO$_2$ layered systems

We introduce and investigate an effective five-band model for $t_{2g}$ and $e_g$ electrons to describe doped cobalt oxides with Co$^{3+}$ and Co$^{4+}$ ions in two-dimensional CoO$_2$ triangular lattice layers, as in Na$_{1-x}$CoO$_2$. The effective Hamiltonian includes anisotropic kinetic energy (due to both direct Co-Co and indirect Co-O-Co hoppings), on-site Coulomb interactions parameterized by intraorbital Hubbard repulsion $U$ and full Hund's exchange tensor, crystal-field terms and Jahn-Teller static distortions. We study it using correlated wave functions on $6\times 6$ clusters with periodic boundary conditions. The computations indicate low S=0 spin to high S=2 spin abrupt transition in the undoped systems when increasing strength of the crystal field, while intermediate S=1 spins are not found. Surprisingly, for the investigated realistic Hamiltonian parameters describing low spin states in CoO$_2$ planes, doping generates high $S=\frac{5}{2}$ spins at Co$^{4+}$ ions that are pairwise bound into singlets, seen here as pairs of up and down spins. It is found that such singlet pairs self-organize at higher doping into lines of spins with coexisting antiferromagnetic and ferromagnetic bonds, forming stripe-like structures. The ground states are insulating within the investigated range of doping because computed HOMO-LUMO gaps are never small enough.

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arXiv2013

Determination of the Entropy via Measurement of the Magnetization: Application to the Spin ice Dy2Ti2O7

The residual entropy of spin ice and other frustrated magnets is a property of considerable interest, yet the usual way of determining it, by integrating the heat capacity, is generally ambiguous. Here we note that a straightforward alternative method based on Maxwell's thermodynamic relations can yield the residual entropy on an absolute scale. The method utilises magnetization measurements only and hence is a useful alternative to calorimetry. We confirm that it works for spin ice, Dy2Ti2O7, which recommends its application to other systems. The analysis described here also gives an insight into the dependence of entropy on magnetic moment, which plays an important role in the theory of magnetic monopoles in spin ice. Finally, we present evidence of a field-induced crossover from correlated spin ice behaviour to ordinary paramagnetic behaviour with increasing applied field, as signalled by a change in the effective Curie constant.

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arXiv2012

Layered pnictide-oxide Na$_2$Ti$_2$Pn$_2$O (Pn=As, Sb): a paradigm for spin density waves

From the first-principles calculations, we have studied the electronic and magnetic structures of compound Na$_2$Ti$_2$Pn$_2$O (Pn = As or Sb). We find that in the ground state Na$_2$Ti$_2$As$_2$O is a blocked checkerboard antiferromagnetic semiconductor with a small band gap of about 0.15 eV, in contrast, Na$_2$Ti$_2$Sb$_2$O is a bi-collinear antiferromagnetic semimetal, both with a small moment of about 0.5$μ_B$ around each Ti atom. We show that there is a strong Fermi surface nesting in Na$_2$Ti$_2$Pn$_2$O. And we verify that the blocked checkerboard and bi-collinear antiferromagnetic states both are the spin density waves induced by the Fermi surface nesting. A tetramer structural distortion is found in company with the formation of a blocked checkerboard antiferromagnetic order, in good agreement with the experimentally observed commensurate structural distortion but with space group symmetry retained after the anomaly happening. Further analysis and discussion in connection with experimental observations are given as well.

cond-mat.supr-con↗

arXiv2013

Crystal Shape-Dependent Magnetic Susceptibility and Curie Law Crossover in the Spin Ices Dy2Ti2O7 and Ho2Ti2O7

We present an experimental determination of the isothermal magnetic susceptibility of the spin ice materials Dy2Ti2O7 and Ho2Ti2O7 in the temperature range 1.8-300 K. The use of spherical crystals has allowed the accurate correction for demagnetizing fields and allowed the true bulk isothermal susceptibility X_T(T) to be estimated. This has been compared to a theoretical expression based on a Husimi tree approximation to the spin ice model. Agreement between experiment and theory is excellent at T > 10 K, but systematic deviations occur below that temperature. Our results largely resolve an apparent disagreement between neutron scattering and bulk measurements that has been previously noted. They also show that the use of non-spherical crystals in magnetization studies of spin ice may introduce very significant systematic errors, although we note some interesting - and possibly new - systematics concerning the demagnetizing factor in cuboidal samples. Finally, our results show how experimental susceptibility measurements on spin ices may be used to extract the characteristic energy scale of the system and the corresponding chemical potential for emergent magnetic monopoles.

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arXiv2013

Kibble-Zurek Scaling and String-Net Coarsening in Topologically Ordered Systems

We consider the non-equilibrium dynamics of topologically ordered systems driven across a continuous phase transition into proximate phases with no, or reduced, topological order. This dynamics exhibits scaling in the spirit of Kibble and Zurek but now {\it without} the presence of symmetry breaking and a local order parameter. The late stages of the process are seen to exhibit a slow, coarsening dynamics for the string-net that underlies the physics of the topological phase, a potentially interesting signature of topological order. We illustrate these phenomena in the context of particular phase transitions out of the abelian Z_2 topologically ordered phase of the toric code/Z_2 gauge theory, and the non-abelian SU(2)$_k$ ordered phases of the relevant Levin-Wen models.

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arXiv2013

First-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity

We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher filling of the Pd $d$-shell, its stronger covalency resulting from the closer energy of the Pd-$d$ and Te-$p$ shells, and the larger crystal field effects of the Pd ion due to its near octahedral coordination all serve to weaken significantly electronic correlations in the particle-hole (spin, charge, and orbital) channel. In comparison to the Fe Chalcogenide e.g., FeSe, we highlight the essential features (quasi-two-dimensionality, proximity to half-filling, weaker covalency, and higher orbital degeneracy) of Fe-based high-temperature superconductors.

cond-mat.supr-con↗

arXiv2013

Ground-state fidelity of the spin-1 Heisenberg chain with single ion anisotropy: quantum renormalization group and exact diagonalization approaches

We study the phase diagram of the anisotropic spin-1 Heisenberg chain with single ion anisotropy (D) using a ground-state fidelity approach. The ground-state fidelity and its corresponding susceptibility are calculated within the quantum renormalization group scheme where we obtained the renormalization of fidelity preventing to calculate the ground state. Using this approach, the phase boundaries between the antiferromagnetic Néel, Haldane and large-D phases are obtained for the whole phase diagram, which justifies the application of quantum renormalization group to trace the symmetery protected topological phases. In addition, we present numerical exact diagonalization (Lanczos) results in, which we employ a recently introduced non-local order parameter to locate the transition from Haldane to large-D phase accurately.

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arXiv2013

Magnetic order in the repulsive Fermi-Hubbard model in three-dimensions and the crossover to two-dimensions

Systems of fermions described by the three-dimensional (3D) repulsive Hubbard model on a cubic lattice have recently attracted considerable attention due to their possible experimental realization via cold atoms in an optical lattice. Because analytical and numerical results are limited away from half-filling, we study the ground state of the doped system from weak to intermediate interaction strengths within the generalized Hartree-Fock approximation. The exact solution to the self-consistent-field equations in the thermodynamic limit is obtained and the ground state is shown to exhibit antiferromagnetic order and incommensurate spin-density waves (SDW). At low interaction strengths, the SDW has unidirectional character with a leading wave-vector along the $<100>$-direction, and the system is metallic. As the interaction increases, the system undergoes a simultaneous structural and metal-to-insulator transition to a unidirectional SDW state along the $<111>$-direction, with a different wavelength. We systematically determine the real- and momentum-space properties of these states. The crossover from 3D to two-dimensions (2D) is then studied by varying the inter-plane hopping amplitude, which can be experimentally realized by tuning the distance between a stack of square-lattice layers. Detailed comparisons are made between the exact numerical results and predictions from the pairing model, a variational {\em ansatz} based on the pairing of spins in the vicinity of the Fermi surface. Most of the numerical results can be understood quantitatively from the ansatz, which provides a simple picture for the nature of the SDW states.

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arXiv2013

Slaving of the magnetic moment canting to the correlated oxygen rotation in Sr2IrO4 revealed by X-ray resonant scattering

Sr2IrO4 is a prototype of the class of Mott insulators in the strong spin-orbit interaction (SOI) limit described by a $J_{\mathrm{eff}}=1/2$ ground state. In Sr2IrO4, the strong SOI is predicted to manifest itself in the slaving of the canting of the magnetic moments to the correlated rotation by 11.8(1)$^{\circ}$ of the oxygen octahedra that characterizes its distorted layered perovskite structure. Using X-ray resonant scattering at the Ir $L_3$ edge we have measured accurately the intensities of Bragg peaks arising from different components of the magnetic structure. From a careful comparison of integrated intensities of peaks due to basal-plane antiferromagnetism, with those due to b-axis ferromagnetism, we deduce a canting of the magnetic moments of 12.2(8)$^{\circ}$. We thus confirm that in Sr2IrO4 the magnetic moments rigidly follow the rotation of the oxygen octahedra, indicating that, even in the presence of significant non-cubic structural distortions, it is a close realization of the $J_{\mathrm{eff}}=1/2$ state

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arXiv2013

Spin fluctuations and pairing symmetry in A$_{x}$Fe$_{2-y}$Se$_{2}$: dual effect of the itinerant and the localized nature of electrons

We investigate the spin fluctuations and the pairing symmetry in A$_{x}$Fe$_{2-y}$Se$_{2}$ by the fluctuation exchange approximation. Besides the on-site interactions, the next-nearest-neighbor antiferromagnetic coupling $J_{2}$ is also included. We find that both the itinerant and the localized natures of electrons are important to describe the recent experimental results of the spin fluctuations and the pairing symmetry. In particular, a small $J_{2}$ coupling can change the pairing gap from the d-wave symmetry to the s-wave symmetry. We have also studied the real-space structures of the gap functions for different orbits in order to gain more insight on the nature of the pairing mechanism.

cond-mat.supr-con↗

arXiv2013

Crystal field and magnetism of Pr$^{3+}$ and Nd$^{3+}$ ions in orthorhombic perovskites

Fifteen parameters characterizing the crystal field of rare-earth ions in the RMO$_3$ perovskites (R = Pr, Nd, M = Ga, Co) are calculated by expanding the local Hamiltonian expressed in the basis of Wannier functions into a series of spherical tensor operators. The method contains a single adjustable parameter that characterizes the hybridization of R($4f$) states with the states of oxygen ligands. Subsequently the energy levels and magnetic moments of trivalent R ion are determined by diagonalization of an effective Hamiltonian which, besides the crystal field, contains the $4f$ electron-electron repulsion, spin-orbit coupling and interaction with magnetic field. In the Ga compounds the energy levels of the ground multiplet agree within few meV with those determined experimentally by other authors. For all four compounds in question the temperature dependence of magnetic susceptibility is measured on polycrystalline samples and compared with the results of calculation. For NdGaO$_3$ theory is also compared with the magnetic measurements on a single crystal presented by Luis {\it et al.} Phys. Rev. B {\bf 58}, 798 (1998). A good agreement between the experiment and theory is found.

cond-mat.str-el↗

arXiv2012

Flux jumps and vortex pinning in Ba$_{0.65}$Na$_{0.35}$Fe$_2$As$_2$ single crystals

In this work we present the results of the bulk magnetization measurements in a superconducting state of single crystals of Ba$_{0.65}$Na$_{0.35}$Fe$_2$As$_2$. The isothermal magnetic field ($H||c$ axis) dependent magnetization ($M$) loops exhibit a second peak (SP) or `fishtail effect', as well as remarkable flux jumps at low temperatures. The critical current density $J_c$ obtained from the $M(H)$ loops is rather high, of the order of 10$^6$ A/cm$^2$. The analysis of the temperature and field dependent $J_c$ implies that high $J_c$ is mainly due to collective (weak) pinning of vortices by dense microscopic point defects with some contribution from a strong pinning mechanism. Pronounced magnetic instabilities in terms of flux jumps depend strongly on temperature as well on the field sweep rate. The field for first flux jump as calculated from an adiabatic model, however, is much lower than the experimentally observed values, and this enhanced stability is attributed to a flux creep phenomenon. The analysis of field dependent magnetic relaxation data additionally supports a collective pinning model. The data further suggests that SP in M(H) is likely related to crossover in creep dynamics from elastic to plastic mechanism. We have constructed the vortex phase diagram on field-temperature plane.

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arXiv2013

What about U on Surfaces? - Extended Hubbard Models for Adatom Systems from First Principles

Electronic correlations together with dimensional constraints lead to some of the most fascinating properties known in condensed matter physics. As possible candidates where these conditions are realized, semiconductor (111) surfaces and adatom systems on surfaces have been under investigation for quite some time. However, state-of-the-art theoretical studies on these materials that include many body effects beyond the band picture are rare. First principles estimates of inter-electronic Coulomb interactions for the correlated states are missing entirely, and usually these interactions are treated as adjustable parameters. In the present work, we report on calculations of the interaction parameters for the group IV surface-adatom systems in the α-phase series of Si(111):\{C, Si, Sn, Pb\}. For all systems investigated, interelectronic Coulomb interactions are indeed large compared to the kinetic energy of the states in question. Moreover, our study reveals that intersite interactions cannot be disregarded. We explicitly construct an extended Hubbard model for the series of group IV surface-adatom systems on silicon, which can be used for further many-body calculations.

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