Related papers: Theory of Orbital Magnetization in Solids
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
We have developed the crystal-field approach with strong electron correlations, extended to the Quantum Atomistic Solid-State theory (QUASST), as a physically relevant theoretical model for the description of electronic and magnetic…
We give the thermodynamic definition of the heat magnetization, and calculate with use of the Keldysh formalism in a curved spacetime. The heat magnetization is conjugate to a torsional magnetic field, which is analogous to the fact that…
The ability of spintronic devices to utilize an electric current for manipulating the magnetization has resulted in large-scale developments, such as, magnetic random access memories and boosted the spintronic research area. In this regard,…
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…
We propose a general theory of charge, spin, and orbital diffusion based on Keldysh formalism. Our findings indicate that the diffusivity of orbital angular momentum in metals is much lower than that of spin or charge due to the strong…
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…
Using a quantum generalization of the Onsager principle of microscopic reversibility, the magnetization of a system in a non-equilibrium steady state quantum dot is formulated as a response of the interaction energy to an external field.…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
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…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
Magneto-optical response, i.e. optical response in the presence of a magnetic field, is commonly used for characterization of materials and in optical communications. However, quantum mechanical description of electric and magnetic fields…
The magnetoelectric effect has been actively studied in multiferroics since the first observation in an antiferromagnetic, $\mathrm{Cr_2O_3}$. This effect appears in systems without spatial inversion symmetry and time-reversal symmetry and…
The modern expressions for polarization $\P$ and orbital magnetization $\M$ are $\k$-space integrals. But a genuine bulk property should also be expressible in $\r$-space, as unambiguous function of the ground-state density matrix,…
We report the first direct resonant soft x-ray scattering observations of orbital ordering. We have studied the low temperature phase of La$_{0.5}$Sr$_{1.5}$MnO$_4$, a compound that displays charge and orbital ordering. Previous claims of…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…