Related papers: Density functional study of the magnetic propertie…
Much of what we know about the electronic states of high-temperature superconductors is due to photoemission and scanning tunneling spectroscopy studies of the compound Bi2212. The demonstration of well-defined quasiparticles in the…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The low-energy dynamical optical response of dimerized and undimerized spin liquid states in a one-dimensional charge transfer Mott insulator is theoretically studied. An exact analysis is given for the low-energy asymptotic behavior using…
We present detailed calculations of the magnetic ground state properties of Cs$_2$CuCl$_4$ in an applied magnetic field, and compare our results with recent experiments. The material is described by a spin Hamiltonian, determined with…
We devise a formalism to investigate in a systematic way the spectroscopic magnetic excitations in molecular magnets. This consists in introducing a bilinear spin Hamiltonian that allows for discrete coupling parameters accounting for…
The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with…
Using first-principles calculations and an atomistic spin model we predict the stabilization of a bilayer triple-Q state in an atomic Mn bilayer on Ir(111) due to interlayer higher-order exchange interactions. Based on density functional…
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The…
We investigate the quantum evolution of spin states of a single molecular magnet in a local electric field. The decoherence of a $\texttt{\{}\emph{Cu}_3\texttt{\}}$ single molecular magnet weakly coupled to a thermal bosonic environment can…
We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a…
The identification of spin-nematic states is challenging due to the absence of Bragg peaks. However, the study of dynamical physical quantities provides a promising avenue for characterizing these states. In this study, we investigate the…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
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…
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…
Dimers are the smallest chemical objects that show magnetic anisotropy. We focus on 3$d$ and 4$d$ transition metal dimers that have magnetic ground states in most cases. Some of these magnetic dimers have a considerable barrier against…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
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…
The spin-3/2 Heisenberg antiferromagnet on the bilayer honeycomb lattice is a minimal model to describe the magnetic behavior of Bi$_3$Mn$_4$O$_{12}$(NO$_3$). We study this model with frustrating inter-layer second-neighbor couplings,…
Exchange coupling between magnetic grains is essential for maintaining the stability of stored information in magnetic recording media. Using an atomistic spin model, we have investigated the coupling between neighbouring magnetic grains…