相关论文: Magnons from time-dependent density-functional per…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
The metallic compound FeP belongs to the class of materials that feature a complex noncollinear spin order driven by magnetic frustration. While its double-helix magnetic structure with a period $\lambda_{\text{s}} \approx 5c$, where $c$ is…
We have investigated spin-wave excitations in a four-sublattice (4SL) magnetic ground state of a frustrated magnet CuFeO2, in which `electromagnon' (electric-field-active magnon) excitation has been discovered by recent terahertz…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in…
The longitudinal dipole response of a quantum dot has been calculated in the far-infrared regime using local spin density functional theory. We have studied the coupling between the collective spin and density modes as a function of the…
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…
We develop a perturbative input-output formalism to compute the reflectance and transmittance spectra of cavity magnonics systems subject to a Floquet modulation. The method exploits the strong hierarchy between the magnetic-dipole…
We derive the spin-wave dynamics of a magnetic material from the time-dependent spin density functional theory in the linear response regime. The equation of motion for the magnetization includes, besides the static spin stiffness, a "Berry…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
Electron-electron and electron-phonon interactions are responsible for the formation of spin, charge, and superconducting correlations in layered quantum materials. A paradigmatic model for such materials that captures both kinds of…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
When magnetic moments are subject to competing or frustrated interactions, continuous degeneracies that are not protected by any symmetry of the parent Hamiltonian can emerge at the classical (mean-field) level. Such "accidental"…
We use a neutron spin-echo method with $\mu$eV resolution to determine the lifetimes of spin waves in the prototypical antiferromagnet MnF$_2$ over the entire Brillouin zone. A theory based on the interaction of magnons with longitudinal…
Control of the spin wave dynamics in nanomagnetic elements is very important for the realization of a broad range of novel magnonic devices. Here we study experimentally the spin wave resonance in thick ferromagnetic rings (100 nm) using…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…
In this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…