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Register a new userTheoretical study of the magnetism in the incommensurate phase of TiOCl
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Diego Mastrogiuseppe Lic
Publication date
2009
fields
Physics
and research's language is
English
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Going beyond a recently proposed microscopic model for the incommensurate transition in the spin-Peierls TiOX (X=Cl, Br) compounds, in the present work we start by studying the thermodynamics of the model with XY spins and adiabatic phonons. We find that the system enters in an incommensurate phase by a first order transition at a low temperature $T_{c1}$. At a higher temperature $T_{c2}$ a continuous transition to a uniform phase is found. Furthermore, we study the magnetism in the incommensurate phase by Density Matrix Renormalization Group (DMRG) calculations on a 1D Heisenberg model where the exchange is modulated by the incommensurate atomic position pattern. When the wave vector $q$ of the modulation is near $pi$, we find local magnetized zones (LMZ) in which spins get free from their singlets as a result of the domain walls induced by the modulated distortion. When $q$ moves away enough from $pi$, the LMZ disappear and the system develops incommensurate magnetic correlations induced by the structure. We discuss the relevance of this result regarding to previous and future experiments in TiOCl.
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Electronic structure calculations on the low dimensional spin-1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital occupied (dyz) with a large hopping integral along the b direction of the crystal. The most important magnetic coupling is Ti-Ti along the b axis. The transition temperature (Tc) has a linear evolution with pressure, and at about 10 GPa this Tc is close to room temperature, leading to a room temperature spin-Peierls insulator-insulator transition, with an important reduction of the charge gap in agreement with the experiment. On the high-pressure monoclinic phase, TiOCl presents two possible dimerized structures, with a long or short dimerization. Long dimerized state occurs above 15 GPa, and below this pressure the short dimerized structure is the more stable phase.
Neutron scattering studies on powder and single crystals have provided new evidences for unconventional magnetism in Cu2Te2O5Cl2. The compound is built from tetrahedral clusters of S=1/2 Cu2+ spins located on a tetragonal lattice. Magnetic ordering, emerging at TN=18.2 K, leads to a very complex multi-domain, most likely degenerate, ground state, which is characterized by an incommensurate (ICM) wave vector k ~ [0.15, 0.42,1/2]. The Cu2+ ions carry a magnetic moment of 0.67(1) mB/ Cu2+ at 1.5 K and form a four helices spin arrangement with two canted pairs within the tetrahedra. A domain redistribution is observed when a magnetic field is applied in the tetragonal plane (Hc≈0.5 T), but not for H||c up to 4 T. The excitation spectrum is characterized by two well-defined modes, one completely dispersionless at 6.0 meV, the other strongly dispersing to a gap of 2 meV. The reason for such complex ground state and spin excitations may be geometrical frustration of the Cu2+ spins within the tetrahedra, intra- and inter-tetrahedral couplings having similar strengths and strong Dzyaloshinski-Moriya anisotropy. Candidates for the dominant intra- and inter-tetrahedral interactions are proposed.
Two phase transitions in the tetragonal strongly correlated electron system CeNiAsO were probed by neutron scattering and zero field muon spin rotation. For $T <T_{N1}$ = 8.7(3) K, a second order phase transition yields an incommensurate spin density wave with wave vector $textbf{k} = (0.44(4), 0, 0)$. For $T < T_{N2}$ = 7.6(3) K, we find co-planar commensurate order with a moment of $0.37(5)~mu_B$, reduced to $30 %$ of the saturation moment of the $|pmfrac{1}{2}rangle$ Kramers doublet ground state, which we establish by inelastic neutron scattering. Muon spin rotation in $rm CeNiAs_{1-x}P_xO$ shows the commensurate order only exists for x $le$ 0.1 so the transition at $x_c$ = 0.4(1) is from an incommensurate longitudinal spin density wave to a paramagnetic Fermi liquid.
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the undimerized phase. Inclusion of correlation effects through this approach provides a description of the spectral function into an upper and a lower Hubbard band with broad valence states formed out of the orbitally polarized, lower Hubbard band. We find that these results are in good agreement with recent photo-emission spectra.
Layered pnictide materials have provided a fruitful platform to study various emergent phenomena, including superconductivity, magnetism, charge density waves, etc. Here we report the observation of structural distortion and noncollinear magnetism in layered pnictide EuAg$_4$As$_2$ via transport, magnetization, single crystal X-ray and neutron diffraction data. EuAg$_4$As$_2$ single crystal shows a structural distortion at 120 K, where two sets of superlattice peaks with the propagation vectors of $q_1=pm$(0, 0.25, 0.5) and $q_2=pm$(0.25, 0, 1) emerge. Between 9 K to 15 K, the hexagonal Eu$^{2+}$ sub-lattice enters an unpinned state, with magnetic Bragg reflections pictured as circular-sectors. Below 9 K, it orders in an incommensurate noncollinear antiferromagnetic state with a well-defined propagation wavevector of (0, 0.1, 0.12), where the magnetic structure is helical along the $c$ axis and cycloidal along the $b$ axis with a moment of 6.4 $mu_B$/Eu$^{2+}$. Furthermore, rich magnetic phases under magnetic fields, large magnetoresistance, and strong coupling between charge carriers and magnetism in EuAg$_4$As$_2$ are revealed.
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