相关论文: First-principles approach to Non-Collinear Magneti…
Effective Lagrangian of itinerant electron system of finite density at finite magnetic field is found to include Chern-Simons term of electromagnetic potentials of lower scale dimension than those studied before. This term has an origin in…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
Through systematics density functional calculations, the mechanism of the substrate induced spin reorientation transition in FePc/O-Cu(110) was explained in terms of charge transfer and rearrangement of Fe-d orbitals. Moreover, we found…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
For certain non-magnetic solids with low symmetry the occurrence of spin-polarized longitudinal currents is predicted. These arise due to an interplay of spin-orbit interaction and the particular crystal symmetry. This result is derived…
Spin and orbital angular momenta are two intrinsic properties of an electron and are responsible for the physics of a solid. How the spin and orbital evolve with respect to each other on several hundred femtoseconds is largely unknown, but…
Elastic neutron scattering is used to study the spin correlations in the multiferroic $\rm Mn_{1-x}Fe_{x}WO_4$ with $x=0.035, 0.05$ and 0.10. The noncollinear, incommensurate (ICM) magnetic structure associated with the ferroelectric (FE)…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We predict from first principles an entirely topological orbital magnetization in the noncoplanar bulk antiferromagnet $\gamma$-FeMn originating in the nontrivial topology of the underlying spin structure, without any reference to…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
The mutual dependence of spin-dependent conduction and magnetization dynamics of ferromagnets provides the key mechanisms in various spin-dependent phenomena. We compute the response of the conduction electron spins to a spatial and time…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
We perform charge density functional theory plus $U$ calculation of LaMnO$_3$. While all the previous calculations were based on spin density functionals, our result and analysis show that the use of spin-unpolarized charge-only density is…
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…
In this review, we trace the evolution of the quantum spin-wave theory treating non-collinear spin configurations. Non-collinear spin configurations are consequences of the frustration created by competing interactions. They include simple…
Spin-orbit coupling introduces chirality into electronic structure. This can have profound effects on the magnetization induced by orbital motion of electrons. Here we derive a formula for the orbital magnetization of interacting electrons…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially-localized but nonorthogonal…
Unconventional magnetism has typically been classified into two fundamental classes: even-parity magnets (EPMs) and odd-parity magnets (OPMs). These two classes exhibit identical and opposite spin splittings, respectively, under momentum…
We present a detailed theoretical investigation on the magnetic properties of small single-layered Fe, Co and Ni clusters deposited on Ir(111), Pt(111) and Au(111). For this a fully relativistic {\em ab-initio} scheme based on density…