相关论文: Disentangling Orbital Magnetic Susceptibility with…
We derive an exact formula of orbital susceptibility expressed in terms of Bloch wave functions, starting from the exact one-line formula by Fukuyama in terms of Green's functions. The obtained formula contains four contributions: (1)…
We present a general theory of the magnetic susceptibility of insulators that can be extended to treat spatially varying and finite frequency fields. While there are existing results in the literature for the zero frequency response that…
We present a rigorous derivation of the orbital magnetization for interacting electrons within the self-consistent Hartree-Fock approximation. Our method also allows us to derive formulas for the orbital magnetic susceptibility. The results…
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
Orbital susceptibility for Bloch electrons is calculated for the first time up to the first order with respect to overlap integrals between the neighboring atomic orbitals, assuming single-band models. A general and rigorous theory of…
We develop a gauge-independent perturbation theory for the grand potential of itinerant electrons in two-dimensional tight-binding models in the presence of a perpendicular magnetic field. At first order in the field, we recover the result…
We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Following the approach used recently to develop the single-band…
In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
Orbital magnetism is a purely quantum phenomenon that reflects intrinsic electronic properties of solids, yet its microscopic description in interacting multiband systems remains incomplete. We develop a general quantum many-body framework…
We demonstrate that nontrivial multiband topological invariants of electronic wavefunctions can be revealed through orbital magnetization responses to external magnetic fields. We find that decomposing orbital magnetization into energetic…
Within the wave-packet semiclassical approach, the Bloch electron energy is derived to second order in the magnetic field and classified into gauge-invariant terms with clear physical meaning, yielding a fresh understanding of the complex…
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…
We study the importance of interband effects on the orbital susceptibility of three bands $\alpha$-${\cal T}_3$ tight-binding models. The particularity of these models is that the coupling between the three energy bands (which is encoded in…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
The orbital fluctuation of the conduction electrons in the Iron-based superconductors is found to contribute significantly to the magnetic response of the system. With the use of a realistic five-band model and group theoretical analysis,…
An extended formula for orbital susceptibility including corrections of the Peierls phase is introduced. By using the new developed formula, the orbital susceptibility of benzene is estimated analytically on the basis of the $\pi$ electron…
The modern theory of orbital magnetization (OM) was developed by using Wannier function method, which has a formalism similar with the Berry phase. In this manuscript, we perform a numerical study on the fate of the OM under disorder, by…