Uniform Magnetic Susceptibility Research Articles

Transition from Pauli paramagnetism to Curie-Weiss behavior in vanadium

We study electron correlations and their impact on magnetic properties of bcc vanadium by a combination of density functional and dynamical mean-field theory. The calculated uniform magnetic susceptibility {in bcc structure} is of Pauli type at low temperatures, while it obeys the Curie-Weiss law at higher temperatures. Thus, we qualitatively reproduce the experimental temperature dependence of magnetic susceptibility without introducing the martensitic phase transition. Our results for local spin-spin correlation function and local susceptibility reveal that the Curie-Weiss behavior appears due to partial formation of local magnetic moments, which originate from $t_{2g}$ states and occur due to local spin correlations caused by Hund's rule coupling. At the same time, the fermionic quasiparticles remain well-defined, while the formation of local moments is accompanied by a deviation from the Fermi-liquid behavior. In particular, the self-energy of the $t_{2g}$ states shows the non-analytic frequency dependence, which is a characteristic of the spin-freezing behavior, while the quasiparticle damping changes approximately linearly with temperature in the intermediate temperature range $200$--$700$~K. By analyzing the momentum dependence of static magnetic susceptibility, we find incommensurate magnetic correlations, which may provide a mechanism for unconventional superconductivity at low temperatures.

Magnetic Properties and Pseudogap Formation in Infinite-Layer Nickelates: Insights From the Single-Band Hubbard Model

We study the magnetic and spectral properties of a single-band Hubbard model for the infinite-layer nickelate compound LaNiO2. As spatial correlations turn out to be the key ingredient for understanding its physics, we use two complementary extensions of the dynamical mean-field theory to take them into account: the cellular dynamical mean-field theory and the dynamical vertex approximation. Additionally to the systematic analysis of the doping dependence of the non-Curie-Weiss behavior of the uniform magnetic susceptibility, we provide insight into its relation to the formation of a pseudogap regime by the calculation of the one-particle spectral function and the magnetic correlation length. The latter is of the order of a few lattice spacings when the pseudogap opens, indicating a strong-coupling pseudogap formation in analogy to cuprates.

Thermodynamic properties of an S=12 ring-exchange model on the triangular lattice

By using a numerically exact diagonalization technique and a block-extended version of the finite-temperature Lanczos method, we study thermodynamic properties of an $S=1/2$ Heisenberg model on the triangular lattice with an antiferromagnetic nearest-neighbor interaction $J$ and a four-spin ring-exchange interaction $J_{\rm c}$. Calculations are performed on small clusters under the periodic-boundary conditions. In contrast to the purely triangular case with $J_{\rm c}=0$, the specific heat exhibits a characteristic double-peak structure for $J_{\rm c}/J \gtrsim 0.04$. From the calculation of the entropy and the uniform magnetic susceptibility, it is shown that non-magnetic excitations exist below the magnetic excitation for $J_{\rm c}/J \gtrsim 0.04$.

Photoemission and dynamical mean field theory study of electronic correlations in a t2g5 metal SrRhO3 thin film

Perovskite rhodates are characterized by intermediate strengths of both electronic correlation as well as spin-orbit coupling (SOC) and usually behave as moderately correlated metals. A recent publication (Phys. Rev. B 95, 245121(2017)) on epitaxial SrRhO$_3$ thin films unexpectedly reported a bad-metallic behavior and suggested the occurrence of antiferromagnetism below 100 K. We studied this SrRhO$_3$ thin film by hard x-ray photoemission spectroscopy and found a very small density of states (DOS) at Fermi level, which is consistent with the reported bad-metallic behavior. However, this negligible DOS persists up to room temperature, which contradicts with the explanation of antiferromagnetic transition at around 100 K. We also employed electronic structure calculations within the framework of density functional theory and dynamical mean-field theory. In contrast to the experimental results, our calculations indicate metallic behavior of both bulk SrRhO$_3$ and the SrRhO$_3$ thin film. The thin film exhibits stronger correlation effects than the bulk, but the correlation effects are not sufficient to drive a transition to an insulating state. The calculated uniform magnetic susceptibility is substantially larger in the thin film than that in the bulk. The role of SOC was also investigated and only a moderate modulation of the electronic structure was observed. Hence SOC is not expected to play an important role for electronic correlation in SrRhO$_3$.

Strain-Induced Spin-Nematic State and Nematic Susceptibility Arising from 2×2 Fe Clusters in KFe_{0.8}Ag_{1.2}Te_{2}.

Spin nematics break spin-rotational symmetry while maintaining time-reversal symmetry, analogous to liquid crystal nematics that break spatial rotational symmetry while maintaining translational symmetry. Although several candidate spin nematics have been proposed, the identification and characterization of such a state remain challenging because the spin-nematic order parameter does not couple directly to experimental probes. KFe_{0.8}Ag_{1.2}Te_{2} (K_{5}Fe_{4}Ag_{6}Te_{10}, KFAT) is a local-moment magnet consisting of well-separated 2×2 Fe clusters, and in its ground state the clusters order magnetically, breaking both spin-rotational and time-reversal symmetries. Using uniform magnetic susceptibility and neutron scattering measurements, we find a small strain induces sizable spin anisotropy in the paramagnetic state of KFAT, manifestly breaking spin-rotational symmetry while retaining time-reversal symmetry, resulting in a strain-induced spin-nematic state in which the 2×2 clusters act as the spin analog of molecules in a liquid crystal nematic. The strain-induced spin anisotropy in KFAT allows us to probe its nematic susceptibility, revealing a divergentlike increase upon cooling, indicating the ordered ground state is driven by a spin-orbital entangled nematic order parameter.

Competing Electronic Phases near the Onset of Superconductivity in Hole-doped SrFe2As2

An intriguingly complex phase diagram of Na-doped SrFe2As2 is uncovered using high-resolution thermal-expansion, magnetization and heat-capacity measurements. The detailed temperature dependence of the orthorhombic distortion and the anisotropy of the uniform magnetic susceptibility provide evidence for nine distinct electronic phases near the transition region between stripe antiferromagnetism and unconventional superconductivity. In particular, we report the finding of a new magnetic phase which competes surprisingly strongly with superconductivity. From theoretical studies we propose that this phase is a double-Q phase consisting of a mixture of symmetry-distinct commensurate magnetic orders with a peculiar temperature-dependent magnetic moment reorientation.

Self-consistent mean-field theory to anisotropic ferrimagnetic chain with bond alternation

We investigate the finite temperature properties of anisotropic ferrimagnetic chain with bond alternation. The spin excitation spectrum as well as the thermodynamic quantities are calculated by means of the extended self-consistent mean-field theory. Two branches of energy spectrum are obtained and the energy gap between them is 1.7641 at zero temperature which agrees quite well with other numerical results. The contribution of bonding alternation δ, anisotropy λ and magnetic field H to the energy gap are present in this research. The other thermodynamic quantities varying with δ and λ, such as ground state energy e, free energy f, specific heat cm, magnetization m and uniform magnetic susceptibility Tχuni/Ng2 are explicitly discussed, respectively. At Heisenberg point, the e0 is -0.7326 and f0 is -1.4659 at zero temperature in this work are reasonable compared with the results calculated by other methods. The effect of λ and δ on the thermodynamic quantities at finite temperature are also well consistent with other established methods.

Competing magnetic phases and itinerant magnetic frustration in SrCo2As2

Whereas magnetic frustration is typically associated with local-moment magnets in special geometric arrangements, here we show that SrCo$_{2}$As$_{2}$ is a candidate for frustrated itinerant magnetism. Using inelastic neutron scattering (INS), we find that antiferromagnetic (AF) spin fluctuations develop in the square Co layers of SrCo$_{2}$As$_{2}$ below $T\approx100$ K centered at the stripe-type AF propagation vector of $(\frac{1}{2},~\frac{1}{2})$, and that their development is concomitant with a suppression of the uniform magnetic susceptibility determined via magnetization measurements. We interpret this switch in spectral weight as signaling a temperature-induced crossover from an instability towards FM ordering to an instability towards stripe-type AF ordering on cooling, and show results from Monte-Carlo simulations for a $J_{1}$-$J_{2}$ Heisenberg model that illustrate how the crossover develops as a function of the frustration ratio $-J_1/(2J_2)$. By putting our INS data on an absolute scale, we quantitatively compare them and our magnetization data to exact-diagonalization calculations for the $J_{1}$-$J_{2}$ model [N. Shannon et al., Eur. Phys. J. B 38, 599 (2004)], and show that the calculations predict a lower level of magnetic frustration than indicated by experiment. We trace this discrepancy to the large energy scale of the fluctuations ($J_{\text{avg}}\gtrsim75$ meV), which, in addition to the steep dispersion, is more characteristic of itinerant magnetism.

Magnetic properties and temperature variation of spectra in the Hubbard model

Using the strong coupling diagram technique, magnetic and spectral properties of the two-dimensional repulsive Hubbard model are investigated in the ranges of repulsions $t\leq U\leq 10t$, temperatures $0.1t\lesssim T\lesssim 4t$ and electron concentrations $0.6\lesssim\bar{n}\leq 1$ with $t$ the hopping constant. The approach takes into account interactions of electrons with spin and charge fluctuations of all ranges and fulfils the Mermin-Wagner theorem. Temperature and concentration dependencies of the uniform magnetic susceptibility, the variation of the double occupancy with the repulsion and the temperature dependence of the square of the site spin are in satisfactory agreement with Monte Carlo results. Three types of the temperature variation of the electron energy spectrum can be distinguished at half-filling. For $U\lesssim 3t$, at low temperatures, there are two nonintersecting bands, which approach each other on the boundary of the magnetic Brillouin zone. With increasing $T$ these bands merge into one band crossing the Fermi level. For $4t\lesssim U \lesssim 6t$, the low-temperature picture described above is supplemented with a low-intensity spin-polaron band located near the Fermi level. As its counterpart in the strong-correlation case, the band is formed by bound states of electrons and spin excitations. However, in contrast to the former case, the band exists even at half-filling and occupies the entire Brillouin zone. As for lower $U$, with increasing temperature, all bands coalesce into a single band. For $U\gtrsim 7t$ and low temperatures the spectrum has a pronounced four-band structure, which with increasing $T$ transforms into two Hubbard subbands.

Hydrogenation-driven formation of local magnetic moments in FeO2Hx

The electronic and magnetic properties of recently discovered new important constituent of the Earth's lower mantle FeO2H were investigated by means of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). Addition of the hydrogen to the parent FeO2 compound, which is an uncorrelated bad metal, destroys the most important ingredient of its electronic structure - O-O molecular orbitals. In effect physical properties of FeO2 and FeO2H turn to be completely different, FeO2H is a correlated metal with a mass renormalization, m*/m ~ 2, and magnetic moments on Fe ions become well localized with the Curie-Weiss type of uniform magnetic susceptibility.

Magnetic Phase Transition in MnSi on the Base of the LSDA + U + SO Calculations of the Electronic Structure and the Spin-Fluctuation Theory

Spin states appearing near the magnetic phase transition in helicoidal ferromagnet MnSi are studied on the basis of the spin-fluctuation theory and the LSDA + U + SO calculations of the electronic structure. The temperature dependence of the uniform magnetic susceptibility is calculated near the magnetic phase transition temperature, and the result agrees well with the experiment. Spin correlators corresponding to various solutions of the equation of magnetic state are determined in the region of the magnetic phase transition expanded in temperature. It is shown that, in this region, a helicoidal short-range order appears in the form of the superposition of left and right spin spirals with stochastic weight coefficients. It is shown that the magnetic susceptibility divergences on the helicoid wave vector at the temperature of disappearance of local magnetization and during the transition to the paramagnetic state.

Electronic Structure and Magnetic Phase Transition in Helicoidal Fe1 - xCo x Si Ferromagnets

LSDA + U + SO calculations of the electronic structure of helicoidal Fe1 - xCo x Si ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature T C and chiral fluctuations of the local magnetization at T > T C . The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near T C have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature T S ).

Магнитный фазовый переход в MnSi на основе LSDA+U +SO-расчетов электронной структуры и спин-флуктуационной теории

AbstractSpin states appearing near the magnetic phase transition in helicoidal ferromagnet MnSi are studied on the basis of the spin-fluctuation theory and the LSDA + U + SO calculations of the electronic structure. The temperature dependence of the uniform magnetic susceptibility is calculated near the magnetic phase transition temperature, and the result agrees well with the experiment. Spin correlators corresponding to various solutions of the equation of magnetic state are determined in the region of the magnetic phase transition expanded in temperature. It is shown that, in this region, a helicoidal short-range order appears in the form of the superposition of left and right spin spirals with stochastic weight coefficients. It is shown that the magnetic susceptibility divergences on the helicoid wave vector at the temperature of disappearance of local magnetization and during the transition to the paramagnetic state.

Электронная структура и магнитный фазовый переход в геликоидальных ферромагнетиках Fe-=SUB=-1-x-=/SUB=-Co-=SUB=-x-=/SUB=-Si

AbstractLSDA + U + SO calculations of the electronic structure of helicoidal Fe_1 - x Co_ x Si ferromagnets within the virtual crystal approximation have been supplemented with the consideration of the Dzyaloshinski-Moriya interaction and ferromagnetic fluctuations of the spin density of collective d electrons with the Hubbard interactions at Fe and Co atoms randomly distributed over sites. The magnetic-state equation in the developed model describes helicoidal ferromagnetism and its disappearance accompanied by the occurrence of a maximum of uniform magnetic susceptibility at temperature T _ C and chiral fluctuations of the local magnetization at T > T _ C . The reasons why the magnetic contribution to the specific heat at the magnetic phase transition changes monotonically and the volume coefficient of thermal expansion (VCTE) at low temperatures is negative and has a wide minimum near T _ C have been investigated. It is shown that the VCTE changes sign when passing to the paramagnetic state (at temperature T _ S ).

Zn induced in-gap electronic states in La214 probed by uniform magnetic susceptibility: relevance to the suppression of superconducting Tc

Substitution of isovalent non-magnetic defects, such as Zn, in the CuO2 plane strongly modifies the magnetic properties of strongly electron correlated hole doped cuprate superconductors. The reason for enhanced uniform magnetic susceptibility, χ, in Zn substituted cuprates is debatable. Generally the defect induced magnetic behavior has been analyzed mainly in terms of two somewhat contrasting scenarios. The first one is due to independent localized moments appearing in the vicinity of Zn arising because of the strong electronic/magnetic correlations present in the host compound and the second one is due to transfer of quasiparticle (QP) spectral weight and creation of weakly localized low-energy electronic states associated with each Zn atom in place of an in-plane Cu. If the second scenario is correct, one should expect a direct correspondence between Zn induced suppression of the superconducting transition temperature, Tc, and the extent of the enhanced magnetic susceptibility at low temperature. In this case, the low-T enhancement of χ would be due to weakly localized QP states at low energy and these electronic states will be precluded from taking part in Cooper pairing. We explore this second possibility by analyzing the χ(T) data for La2−xSrxCu1−yZnyO4 with different hole contents, p (=x), and Zn concentrations (y) in this paper. The results of our analysis support this scenario.

Gapped paramagnetic state in a frustrated spin-[formula omitted] Heisenberg antiferromagnet on the cross-striped square lattice

We implement the coupled cluster method to very high orders of approximation to study the spin-12J1–J2 Heisenberg model on a cross-striped square lattice. Every nearest-neighbour pair of sites on the square lattice has an isotropic antiferromagnetic exchange bond of strength J1>0, while the basic square plaquettes in alternate columns have either both or neither next-nearest-neighbour (diagonal) pairs of sites connected by an equivalent frustrating bond of strength J2≡αJ1>0. By studying the magnetic order parameter (i.e., the average local on-site magnetization) in the range 0≤α≤1 of the frustration parameter we find that the quasiclassical antiferromagnetic Néel and (so-called) double Néel states form the stable ground-state phases in the respective regions α<α1ac=0.46(1) and α>α1bc=0.615(5). The double Néel state has Néel (⋯↑↓↑↓⋯) ordering along the (column) direction parallel to the stripes of squares with both or no J2 bonds, and spins alternating in a pairwise (⋯↑↑↓↓↑↑↓↓⋯) fashion along the perpendicular (row) direction, so that the parallel pairs occur on squares with both J2 bonds present. Further explicit calculations of both the triplet spin gap and the zero-field uniform transverse magnetic susceptibility provide compelling evidence that the ground-state phase over all or most of the intermediate regime α1ac<α<α1bc is a gapped state with no discernible long-range magnetic order.

Dichotomy between in-plane magnetic susceptibility and resistivity anisotropies in extremely strained BaFe2As2

High-temperature superconductivity in the Fe-based materials emerges when the antiferromagnetism of the parent compounds is suppressed by either doping or pressure. Closely connected to the antiferromagnetic state are entangled orbital, lattice, and nematic degrees of freedom, and one of the major goals in this field has been to determine the hierarchy of these interactions. Here we present the direct measurements and the calculations of the in-plane uniform magnetic susceptibility anisotropy of BaFe2As2, which help in determining the above hierarchy. The magnetization measurements are made possible by utilizing a simple method for applying a large symmetry-breaking strain, based on differential thermal expansion. In strong contrast to the large resistivity anisotropy above the antiferromagnetic transition at TN, the anisotropy of the in-plane magnetic susceptibility develops largely below TN. Our results imply that lattice and orbital degrees of freedom play a subdominant role in these materials.

A multiple level-set method for 3D inversion of magnetic data

We have developed a multiple level-set method for inverting magnetic data produced by weak induced magnetization only. The method is designed to deal with a specific class of 3D magnetic inverse problems in which the magnetic susceptibility is known and the objective of the inversion is to find the boundary or geometric shape of the causative bodies. We adopt the conceptual representation of the subsurface geologic structure by a set of magnetic bodies, each having a uniform magnetic susceptibility embedded in a nonmagnetic background. This representation enables us to reformulate the magnetic inverse problem into a domain inverse problem for those unknown domains defining the supports of the magnetic causative bodies. Because each body may take on a variety of shapes, and we may not know the number of bodies a priori either, we use multiple level-set functions to parameterize these domains so that the domain inverse problem can be further reduced to an optimization problem of multiple level-set functions. To efficiently compute gradients of the nonlinear functional arising from the multiple level-set formulation, we take advantage of the rapid decay of the magnetic kernels with distance to significantly speed up the matrix-vector multiplications in the minimization process. We apply the new method to the synthetic and field data sets and determine its effectiveness.

Antiferromagnetic Correlations in Two-Dimensional Fermionic Mott-Insulating and Metallic Phases.

We experimentally study the emergence of antiferromagnetic correlations between ultracold fermionic atoms in a two-dimensional optical lattice with decreasing temperature. We determine the uniform magnetic susceptibility of the two-dimensional Hubbard model from simultaneous measurements of the insitu density distribution of both spin components. At half filling and strong interactions our data approach the Heisenberg model of localized spins with antiferromagnetic correlations. Moreover, we observe a fast decay of magnetic correlations when doping the system away from half filling.

Quantum fluctuations beyond the Gutzwiller approximation.

We present a simple scheme to evaluate linear response functions including quantum fluctuation corrections on top of the Gutzwiller approximation. The method is derived for a generic multiband lattice Hamiltonian without any assumption about the dynamics of the variational correlation parameters that define the Gutzwiller wavefunction, and which thus behave as genuine dynamical degrees of freedom that add on those of the variational uncorrelated Slater determinant. We apply the method to the standard half-filled single-band Hubbard model. We are able to recover known results, but, as by-product, we also obtain few novel ones. In particular, we show that quantum fluctuations can reproduce almost quantitatively the behaviour of the uniform magnetic susceptibility uncovered by dynamical mean field theory, which, though enhanced by correlations, is found to be smooth across the paramagnetic Mott transition. By contrast, the simple Gutzwiller approximation predicts that susceptibility to diverge at the transition.