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Register a new userMagnetic susceptibility of alkali-TCNQ salts and extended Hubbard models with bond order and charge density wave phases
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The molar spin susceptibilities $chi(T)$ of Na-TCNQ, K-TCNQ and Rb-TCNQ(II) are fit quantitatively to 450 K in terms of half-filled bands of three one-dimensional Hubbard models with extended interactions using exact results for finite systems. All three models have bond order wave (BOW) and charge density wave (CDW) phases with boundary $V = V_c(U)$ for nearest-neighbor interaction $V$ and on-site repulsion $U$. At high $T$, all three salts have regular stacks of $rm TCNQ^-$ anion radicals. The $chi(T)$ fits place Na and K in the CDW phase and Rb(II) in the BOW phase with $V approx V_c$. The Na and K salts have dimerized stacks at $T < T_d$ while Rb(II) has regular stacks at 100K. The $chi(T)$ analysis extends to dimerized stacks and to dimerization fluctuations in Rb(II). The three models yield consistent values of $U$, $V$ and transfer integrals $t$ for closely related $rm TCNQ^-$ stacks. Model parameters based on $chi(T)$ are smaller than those from optical data that in turn are considerably reduced by electronic polarization from quantum chemical calculation of $U$, $V$ and $t$ on adjacent $rm TCNQ^-$ ions. The $chi(T)$ analysis shows that fully relaxed states have reduced model parameters compared to optical or vibration spectra of dimerized or regular $rm TCNQ^-$ stacks.
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Charge density wave (CDW) states in solids bear an intimate connection to underlying fermiology. Modification of the latter by a suitable perturbation provides an attractive handle to unearth novel CDW states. Here, we combine extensive magnetotransport experiments and first-principles electronic structure calculations on a non-magnetic tritelluride LaTe$_{3}$ single crystal to uncover phenomena rare in CDW systems: $(i)$ hump-like feature in the temperature dependence of resistivity at low temperature under application of magnetic field, which moves to higher temperature with increasing field strength, $(ii)$ highly anisotropic large transverse magnetoresistance (MR) upon rotation of magnetic field about current parallel to crystallographic c-axis, (iii) anomalously large positive MR with spike-like peaks at characteristic angles when the angle between current and field is varied in the bc-plane, (iv) extreme sensitivity of the angular variation of MR on field and temperature. Moreover, our Hall measurement reveals remarkably high carrier mobility $sim$ 33000 cm$^{2}$/Vs, which is comparable to that observed in some topological semimetals. These novel observations find a comprehensive explication in our density functional theory (DFT) and dynamical mean field theory (DMFT) calculations that capture field-induced electronic structure modification in LaTe$_{3}$. The band structure theory together with transport calculations suggest the possibility of a second field-induced CDW transition from the field-reconstructed Fermi surface, which qualitatively explains the hump in temperature dependence of resistivity at low temperature. Thus, our study exposes the novel manifestations of the interplay between CDW order and field-induced electronic structure modifications in LaTe$_{3}$, and establishes a new route to tune CDW states by perturbations like magnetic field.
Starting from exact expression for the dynamical spin susceptibility in the time-dependent density functional theory a controversial issue about exchange interaction parameters and spin-wave excitation spectra of itinerant electron ferromagnets is reconsidered. It is shown that the original expressions for exchange integrals based on the magnetic force theorem (J. Phys. F14 L125 (1984)) are optimal for the calculations of the magnon spectrum whereas static response function is better described by the ``renormalized magnetic force theorem by P. Bruno (Phys. Rev. Lett. 90, 087205 (2003)). This conclusion is confirmed by the {it ab initio} calculations for Fe and Ni.
This study investigates the electronic states and physical quantities of an organic charge-transfer complex HMTSF-TCNQ, which undergoes a charge-density-wave (CDW) phase transition at temperature $T_csimeq 30$ K. A first-principles calculation is utilized to determine that the normal state is a topological semimetal with open nodal lines. Besed on the first-principles calculation, we develop a tight-binding model to investigate the electronic state in detail. Below $T_c$, the CDW phase is examined in the tight-binding scheme using the mean-field approximation. It is shown that the open nodal lines are deformed into closed ones, and their shapes are sensitive to the order parameter. Using this tight-binding model, we theoretically evaluate the temperature dependencies of two physical quantities: the spin-lattice relaxation time $T_1$ and the orbital magnetic susceptibility. In particular, an anomalous plateau is obtained at low temperatures in the orbital diamagnetism. We presume that this anomalous plateau originates owing to the conflict between the interband diamagnetism, impurity scattering, and the nodal line deformation. We also conduct an experiment to investigate the orbital magnetism, and the results are in excellent quantitative agreement with the theory.
The Extended Hubbard Hamiltonian used by the Condensed Matter community is nothing but a simplified version of the Pariser, Parr and Pople Hamiltonian, well established in the Quantum Chemistry community as a powerful tool to describe the electronic structure of {pi}-conjugated planar Polycyclic Aromatic Hydrocarbons (PAH). We show that whenever the interaction potential is non-local, unphysical charge inhomogeneities may show up in finite systems, provided that electrons are not neutralized by the ion charges. Increasing the system size does not solve the problem when the potential has an infinite range, and for finite range potentials these charge inhomogeneities become slowly less important as the potential range decreases and/or the system size increases. Dimensionality does also play a major role. Examples in bi-dimensional systems, such as planar PAH and graphene, are discussed to some extent.
Incommensurate (IC) charge-order (CO) and spin density wave (SDW) order in electron doped SrMn1-xWxO3-{delta} (x= 0.08 to 0.1875) have been studied using neutron diffraction.The study highlights the drastic effect of electron doping on the emergence of magnetic ground states which were not revealed in manganites before. With increasing (x) the crystal structure changes from simple tetragonal (P4/mmm) to an IC-CO modulated structure with super space-group P2/m({alpha}b{eta}0)00 having ab-planer ferro order of 3dx2-y2 orbitals in a compressed tetragonal (c<a) lattice. The IC-CO order is found to be intimately related with the 3dx2-y2 orbital order.The occurrence of IC-CO has been attributed to the mixed character (itinerant/localized) of eg-electrons undergoing Fermi-surface nesting of 3dx2-y2 band causing electronic instability, which opens a gap through a charge density wave (CDW) mechanism. This feature appears to share proximity with the high-Tc cuprates. At lower temperatures, the CDW phase undergoes SDW transition, which changes continuously with x and finally disappear at higher x due to the introduction of large frustration into the system. For 0.08 < x < 0.10 a C-type antiferromagnetic (AFM) order with propagation vector k = (1/2, 1/2, 0) appears under ferro-ordering of 3dz2 orbitals, whereas for x > 0.1, a different C-type AFM order with propagation vector k = (1/2,0,1/2), coexists with an incommensurate SDW order with k = (0.12, 0.38, 1/2).For compositions with 0.1625 < x < 0.175, while the structural features of CDW and orbital-order remain qualitatively the same, the magnetic interaction gets modified and results another SDW phase with single incommensurate propagation vector k = (0.07, 0.43, 1/2). A detail magnetic and structural phase-diagram, as a function of W substitution for SrMn1-xWxO3 (0.08 < x < 0.4) is presented.
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