Related papers: Determining the Anisotropic Exchange Coupling of C…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…
We calculate Heisenberg-type magnetic exchange interactions for SrMnO$_3$ under isotropic volume expansion using an approach that is based on total energy variations due to infinitesimal spin rotations around a given reference state. Our…
In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…
We derive the microscopic spin Hamiltonian for rhombohedral CrI$_3$ using extensive first-principles density functional theory (DFT) calculations which incorporate spin-orbit coupling and Hubbard U. Our calculations indicate a dominant…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
The Dzyaloshinskii-Moriya (DM) interaction, as well as symmetric anisotropic exchange, are important ingredients for stabilizing topologically non-trivial magnetic textures, such as, e.g., skyrmions, merons and hopfions. These types of…
We present an implementation of the rotationally invariant slave boson technique as an impurity solver for density functional theory plus dynamical mean field theory (DFT+DMFT). Our approach provides explicit relations between quantities in…
We compute the temperature-dependent spin-wave spectrum and the magnetization for a spin system using the unified decoupling procedure for the high-order Green's functions for the exchange coupling and anisotropy, both in the classical and…
We compare three first-principles methods of calculating the Curie temperature in two-dimensional (2D) ferromagnetic materials (FM), modeled using the Heisenberg model, and propose a simple formula for estimating the Curie temperature with…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Motivated by the possible mechanism for the pinning of the electronic liquid crystal direction in YBCO as proposed in \cite{Pardini08}, we use the first principles Monte Carlo method to study the spin 1/2 Heisenberg model with…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…
Exchange interactions up to fourth nearest neighbor are shown within a classical local-moment Heisenberg approach to be important to model inelastic neutron scattering data on the fcc kagome antiferromagnet IrMn$_3$. Spin wave frequencies…
The electromagnetic response of the CuO2-planes is calculated within a strong coupling theory using model tight binding bands and momentum dependent pairing interactions representing spin fluctuations and phonon exchange. The…
We investigate the microscopic model for the frustrated layered antiferromagnets Cs2CuCl4 and Cs2CuBr4 by performing ab initio density functional theory (DFT) calculations and with the help of the tight-binding method. The combination of…
Thermodynamic flunctuations in BaFe2As2 is addressed with a first-principles formulation of the Helmholtz energy by accounting for the mixture of various electronic states each distinguished by different spin orientation distributions. We…
The temperature scaling of the micromagnetic Dzyaloshinsky-Moriya exchange interaction is calculated for the whole range of temperature. We use Green's function theory to derive the finite-temperature spin wave spectrum of ferromagnetic…
We examine the anisotropic properties of the exchange stiffness constant, $\mathcal{A}$, for rare-earth permanent magnet, Nd$_2$Fe$_{14}$B, by connecting analyses with two different scales of length, i.e., Monte Carlo (MC) method with an…