Related papers: Density functional study of the magnetic propertie…
The spinel compounds MnSc_2X_4 are highly frustrated and candidate materials for vortex-like 3q magnetic states, such as skyrmions, with propagation vectors in the [111] plane. Because of the strong magnetoelastic coupling, we could extract…
We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to <100> (Type III) rather than spins parallel to <110> (Type IV).…
Applications based on aggregates of magnetic nanoparticles are becoming increasingly widespread, ranging from hyperthermia to magnetic recording. However, although some uses require a collective behavior, other need a more individual-like…
Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to…
Anisotropy effects can significantly control or modify the ground-state properties of magnetic systems. Yet the origin and the relative importance of the possible anisotropy terms is difficult to assess experimentally and often ambiguous.…
Recent magnetic measurements on tetra-nickel molecular magnets [Ni(hmp)(ROH)Cl]$_4$, where R=CH$_3$, CH$_2$CH$_3$, or (CH$_2$)$_2$C(CH$_3$)$_3$ and hmp$^-$ is the monoanion of 2-hydroxymethylpyridine, revealed a strong exchange bias prior…
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of non-interacting fermions in 1d, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with…
We use density-functional methods to study the effects of an external magnetic field on two-dimensional quantum dots with a rectangular hard-wall confining potential. The increasing magnetic field leads to spin polarization and formation of…
Recent experiments on isolated Co clusters have shown huge orbital magnetic moments in comparison with their bulk and surface counterparts. These clusters hence provide the unique possibility to study the evolution of the orbital magnetic…
Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
The ``14-1-11'' phase compounds based on magnetic Mn ions and typified by Ca14MnBi11 and Ba14MnBi11 show unusual magnetic behavior, but the large number (104) of atoms in the primitive cell has precluded any previous full electronic…
Explicit dependencies of the local density of states and the magnetization local density of states have been obtained around magnetic point defects in a two-dimensional electron gas with Rashba spin-orbit interaction . The expressions are…
It has recently been predicted that certain magnetic materials contain mobile magnetic charges or `monopoles'. Here we address the question of whether these magnetic charges and their associated currents (`magnetricity') can be directly…
A magnetic skyrmion observed experimentally in chiral magnets is a topologically protected spin texture. For their unique properties, such as high mobility under current drive, skyrmions have huge potential for applications in…
We use density functional theory to study the structural, magnetic and electronic structure of the organo-metallic quantum magnet $\mathrm{NiCl_2-4SC(NH_2)_2}$ (DTN). Recent work has demonstrated the quasi-1D nature of the molecular crystal…
Recent thermodynamic measurements on two-dimensional (2D) electron systems have found diverging behavior in the magnetic susceptibility and appearance of ferromagnetism with decreasing electron density. The critical densities for these…
Two-dimensional magnetic insulators exhibit a plethora of competing ground states, such as ordered (anti)ferromagnets, exotic quantum spin liquid states with topological order and anyonic excitations, and random singlet phases emerging in…
Magnetic properties of a tetrahedral "Ni_4" molecule are discussed in terms of the Heisenberg model, with magnetic anisotropy terms included, and on the basis of first-principle calculations within the density functional theory. It is shown…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…