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Register a new userDisentangling Orbital Magnetic Susceptibility with Wannier Functions
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Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a formula to decompose the susceptibility into the contributions from each band. Here, we propose a scheme to perform this decomposition using the modified Wannier functions. The derived formula nicely decomposes the susceptibility into intraband and interband contributions, and from the other aspect, into itinerant and local contributions. The validity of the formula is tested in a couple of simple models. Interestingly, it is revealed that the quality of the decomposition depends on the degree of localization of the used Wannier functions. The formula here complements another formula using Bloch functions, or the formula derived in the semiclassical theory, which deepens our understanding of the orbital magnetic susceptibility and may serve as a foundation of a better computational method. The relationship to the Berry curvature in the present scheme is also clarified.
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In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense span all states in a given energy band or set of bands; compactly-supported Wannier functions are such functions that vanish outside a bounded region. They arise not only in band theory, but also in connection with tensor-network states for non-interacting fermion systems, and for flat-band Hamiltonians with strictly short-range hopping matrix elements. In earlier work, it was proved that for general complex band structures (vector bundles) or general complex Hamiltonians---that is, class A in the ten-fold classification of Hamiltonians and band structures---a set of compactly-supported Wannier functions can span the vector bundle only if the bundle is topologically trivial, in any dimension $d$ of space, even when use of an overcomplete set of such functions is permitted. This implied that, for a free-fermion tensor network state with a non-trivial bundle in class A, any strictly short-range parent Hamiltonian must be gapless. Here, this result is extended to all ten symmetry classes of band structures without additional crystallographic symmetries, with the result that in general the non-trivial bundles that can arise from compactly-supported Wannier-type functions are those that may possess, in each of $d$ directions, the non-trivial winding that can occur in the same symmetry class in one dimension, but nothing else. The results are obtained from a very natural usage of algebraic $K$-theory, based on a ring of polynomials in $e^{pm ik_x}$, $e^{pm ik_y}$, . . . , which occur as entries in the Fourier-transformed Wannier functions.
We have calculated the low-field magnetic susceptibility $chi$ of a system consisting of non-interacting mono-dispersed nanoparticles using a classical statistical approach. The model makes use of the assumption that the axes of symmetry of all nanoparticles are aligned and oriented at a certain angle $psi$ with respect to the external magnetic field. An analytical expression for the temperature dependence of the susceptibility $chi(T)$ above the blocking temperature is obtained. The derived expression is a generalization of the Curie law for the case of anisotropic magnetic particles. We show that the normalized susceptibility is a universal function of the ratio of the temperature over the anisotropy constant for each angle $psi$. In the case that the easy-axis is perpendicular to the magnetic field the susceptibility has a maximum. The temperature of the maximum allows one to determine the anisotropy energy.
Through magnetic linear dichroism spectroscopy, the magnetic susceptibility anisotropy of metallic single-walled carbon nanotubes has been extracted and found to be 2-4 times greater than values for semiconducting single-walled carbon nanotubes. This large anisotropy is consistent with our calculations and can be understood in terms of large orbital paramagnetism of electrons in metallic nanotubes arising from the Aharonov-Bohm-phase-induced gap opening in a parallel field. We also compare our values with previous work for semiconducting nanotubes, which confirm a break from the prediction that the magnetic susceptibility anisotropy increases linearly with the diameter.
In the context of magnetic hyperthermia, several physical parameters are used to optimize the heat generation and these include the nanoparticles concentration and the magnitude and frequency of the external AC magnetic field. Here we extend our previous work by computing nonlinear contributions to the specific absorption rate, while taking into account (weak) inter-particle dipolar interactions and DC magnetic field. In the previous work, the latter were shown to enhance the SAR in some specific geometries and setup. We find that the cubic correction to the AC susceptibility does not modify the qualitative behavior observed earlier but does bring a non negligible quantitative change of specific absorption rate, especially at relatively high AC field intensities. Incidentally, within our approach based on the AC susceptibility, we revisit the physiological empirical criterion on the upper limit of the product of the AC magnetic field intensity $H_{0}$ and its frequency $f$, and provide a physicists rationale for it.
A method to calculate the crystal field parameters {it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian expressed in basis of Wannier functions is expanded in a series of spherical tensor operators. Wannier functions are obtained by transforming the Bloch functions calculated using the density functional theory based program. The results show that the crystal field is continuously decreasing as the number of $4f$ electrons increases and that the hybridization of $4f$ states with the states of oxygen ligands is important. Theory is confronted with experiment for Nd$^{3+}$ and Er$^{3+}$ ions in YAlO$_3$ and for Tb$^{3+}$ ion in TbAlO$_3$ and a fair agreement is found.
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