Related papers: TB2J: a python package for computing magnetic inte…
The Dzyaloshinskii-Moriya interaction (DMI), which is essential for the stabilization of topologically non-trivial chiral magnetic textures such as skyrmions, is particularly strong in heterostructures of ultra-thin magnetic materials and…
Dzyaloshinskii-Moriya interaction, DMI in short, represents an antisymmetric type of magnetic interactions that favour orthogonal orientation of spins and competes with Heisenberg exchange. Being introduced to explain weak ferromagnetism in…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
We develop a method to estimate the spin-spin interactions in the Hamiltonian from the observed magnetization curve by machine learning based on Bayesian inference. In our method, plausible spin-spin interactions are determined by…
Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational efficiency over standard Density Functional Theory approaches. However, DFTB models…
The presence of long-range quantum spin correlations underlies a variety of physical phenomena in condensed matter systems, potentially including high-temperature superconductivity. However, many properties of exotic strongly correlated…
Multiple software packages currently exist for the computation of bulk topological invariants in both idealized tight-binding models and realistic Wannier tight-binding models derived from density functional theory. Currently, only one…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
The search for chiral magnetic textures in systems lacking spatial inversion symmetry has attracted a massive amount of interest in the recent years with the real space observation of novel exotic magnetic phases such as skyrmions lattices,…
We present a general framework for deriving effective spin Hamiltonians of correlated magnetic systems based on a combination of relativistic ab initio density functional theory calculations (DFT), exact diagonalization of a generalized…
We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…
As a fundamental type of topological spin textures in two-dimensional (2D) magnets, a magnetic meron carries half-integer topological charge and forms a pair with its antithesis to keep the stability in materials. However, it is challenging…
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the…
Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…
This theoretical work is devoted to investigating the magnon-magnon interaction effect in a two-dimensional Heisenberg-Kitaev honeycomb ferromagnet with Dzyaloshinskii-Moriya interaction (DMI). Based on the first-order Green function…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
Quantum transport has far-reaching applications in modern electronics as it enables the control of currents in nanoscale systems such as quantum dots. In this paper we introduce tinie: a state-of-the-art quantum transport simulation…
The modern quantum theory of magnetism in solids is getting commonly derived using Green's functions formalism. The popularity draws itself from remarkable opportunities to capture the microscopic landscape of exchange interactions,…
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 study the center-of-mass motion in systems of trapped interacting particles with space- and velocity-dependent friction and anharmonic traps. Our approach, based on a dynamical ansatz assuming a fixed density profile, allows us to obtain…