Related papers: First Principles Study of the Giant Magnetic Aniso…
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…
In intercalated transition metal dichalcogenide $Fe_xTaS_2$ (0.2 $\leq$ x $\leq$ 0.4) single crystals, large magnetic anisotropy is observed. Transport property measurements indicate that heavy Fe-doping leads to a large anisotropy of…
Magnetic materials are usually characterized by anisotropy energy barriers which dictate the time scale of the magnetization decay and consequently the magnetic stability of the sample. Here we present a unified description, which includes…
Due to the strong coupling between magnetism and ferroelectricity, $(\mathrm{ND}_4)_2\mathrm{FeCl}_5\cdot\mathrm{D}_2\mathrm{O}$ exhibits several intriguing magnetic and electric phases. In this letter, we include high-order onsite spin…
The realization of spin based devices is one of the most aspiring goals of spintronics research. Single molecule magnets are an important class of nanoscale magnetic systems with potential to realize different spintronic devices where each…
The spins of the low-spin Ir4+ (S = 1/2, d5) ions at the octahedral sites of the oxides Sr3NiIrO6, Sr2IrO4 and Na2IrO3 exhibit preferred orientations with respect to their IrO6 octahedra. We evaluated the magnetic anisotropies of these S =…
The electronic and magnetic properties of spin-1/2 pyrochlores R2V2O7 were investigated on the basis of density-functional calculations. Contrary to the common belief, the spin-1/2 V4+ ions are found to have a substantial easy-axis…
Enhanced coupling of material properties offers new fundamental insights and routes to multifunctional devices. In this context 5d oxides provide new paradigms of cooperative interactions driving novel emergent behavior. This is exemplified…
Previous studies have accurately determined the effect of transition metal point defects on the properties of bcc iron. The magnetic properties of transition metal monolayers on the iron surfaces have been studied equally intensively. In…
Magnetocrystalline anisotropy in transition metal alloys (FePt, CoPt, FePd, MnAl, MnGa, and FeCo) was studied using first-principles calculations to elucidate its specific mechanism. The tight-binding linear muffin-tin orbital method in the…
Magnetic anisotropy and magnetic exchange interactions are crucial parameters that characterize the hybrid metal-organic interface, key component of an organic spintronic device. We show that the incorporation of 4$f$ RE atoms to hybrid…
Non-stoichiometric NaxCoO2 (0.5 < x < 1) consists of CoO2 layers made up of edge-sharing CoO6 octahedra, and exhibits strongly anisotropic magnetic susceptibilities as well as metallic properties. A modified Curie-Weiss law was proposed for…
Neutron scattering experiments were performed to investigate magnetic order and magnetic excitations in ternary iron chalcogenide K2Fe4Se5. The formation of a superlattice structure below 580 K together with the decoupling between the…
Recent ab intio studies of the magnetic properties of all 3d transition metal(TM) freestanding atomic chains predicted that these nanowires could have a giant magnetic anisotropy energy (MAE) and might support a spin-spiral structure,…
Magnetic anisotropy phenomena in bimetallic antiferromagnets Mn$_2$Au and MnIr are studied by first-principles density functional theory calculations. We find strong and lattice-parameter dependent magnetic anisotropies of the ground state…
Magnetism at the nanoscale has been a very active research area in the past decades, because of its novel fundamental physics and exciting potential applications. We have recently performed an {\it ab intio} study of the structural,…
To understand the effect of molecular environment on the electronic and magnetic properties of the single-molecule magnet (SMM) Mn$_{12}$, we explore two possible means for adding extra electrons to molecule. We explore both substitution of…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
Spin-orbit effects in heavy 5$d$ transition metal oxides, in particular, iridates, have received enormous current interest due to the prediction as well as the realization of a plethora of exotic and unconventional magnetic properties.…
The magnetocrystalline anisotropy energy $E_{anis}$ for a monolayer of Fe and Ni is determined using a fully convergent tight-binding calculation including $s$-$d$ hybridization. The spin-orbit interaction $\lambda_{so}$ is treated…