Related papers: Noncollinear magnetic sampling method for paramagn…
We present a theoretical investigation of epitaxial strain effects on the magnetic fluctuation properties of Mn$_3$Sn noncollinear antiferromagnets. Employing density functional theory (DFT), we uncover significant strain-induced…
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…
We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The dynamics of magnetic moments coupled to phonons is of great interest for understanding spin transport in solids as well as for our ability to control magnetism via tailored phonon modes. For spin $S > 1/2$, spin-orbit coupling permits…
We show that an individual adatom on a magnetic surface can exhibit a noncollinear spin density. Using density functional theory we study Co and Ir adatoms on a Mn monolayer on the W(110) surface which possesses a noncollinear canted spin…
We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…
We characterize paramagnetic Mott insulators by their response to static, non-magnetic impurities. States with spinon deconfinement (or spin-charge separation) are distinguished from those with spinon confinement by distinct impurity…
Static correlation is a difficult problem for density-functional theory (DFT) as it arises in cases of degenerate or quasi-degenerate states where a multideterminantal wave function provides the simplest reasonable first approximation to…
We present a comparative electronic structure study using DFT and various beyond-DFT (DFT+$U$, $G_0W_0$, DFT+DMFT) methods for ferromagnetic Iron (Fe) to find better approach for describing the spectral properties of correlated magnetic…
We apply Density Functional Theory (DFT) and the DFT+U technique to study the adsorption of transition metal porphine molecules on atomistically flat Au(111) surfaces. DFT calculations using the Perdew-Burke-Ernzerhof (PBE) exchange…
We calculate the magnetic interactions between two nearest neighbor substitutional magnetic ions (Co or Mn) in ZnO by means of density functional theory and compare it with the available experimental data. Using the local spin density…
The dynamics of disordered nuclear spin ensembles are the subject of nuclear magnetic resonance studies. Due to the through-space long-range dipolar interaction generically many spins are involved in the time evolution, so that exact brute…
The discovery of unconventional antiferromagnets, such as altermagnets, has drawn significant attention to higher-rank magnetic multipoles, particularly magnetic octupoles. Despite the advances in research, attempts to understand their…
We argue that aspects of the anomalous, low temperature, spin and charge dynamics of the high temperature superconductors can be understood by studying the corresponding physics of undoped Mott insulators. Such insulators display a quantum…
We study magnetic properties of CrO$_2$ within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. We consider the 3-orbital (per Cr site) model, containing only $t_{2g}$ states, the…
Harnessing the unique properties of non-collinear antiferromagnets (AFMs) will be essential for exploiting the full potential of antiferromagnetic spintronics. Indeed, many of the effects enabling ferromagnetic spintronic devices have a…
In positive muon spin rotation and relaxation spectroscopy it is becoming nowadays customary to take advantage of Density Functional Theory (DFT) based computational methods to aid the experimental data analysis. DFT aided muon site…
Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of low-lying spin excitations. At the level of ground-state calculations, several…
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…