Related papers: Efficient method for magnetic structure exploratio…

It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…

The dependence of the magnetic susceptibility on the magnetic field is investigated for the single molecular magnet [Mn(hfac)$_2$NITPh]$_6$. The spikes of the susceptibility detected in a magnetic field ranging from 90 T to 285 T are…

A first-principles approach combining density functional and dynamical mean-field theories in conjunction with a quasi-atomic approximation for the strongly localized 4$f$ shell is applied to Nd$_{2}$Fe$_{14}$B-based hard magnets in order…

Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with stronger exchange interactions. The magnetic divalent first-row transition metal (TM) thiocyanates are a class of…

We studied the crystal and magnetic structure of the La$_{1-x}$Ca$_{x}$MnO$_{3}$ compound for $x=0.8$ and $x=0.85$. At T=300 K both samples are paramagnetic with crystallographic symmetry $Pnma$. At low temperatures they undergo a…

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…

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic…

We present an investigation on the structural and magnetic properties of the interfaces of $\mathrm{Fe_3O_4/MgO(001)}$ and $\mathrm{Fe_3O_4/NiO/MgO(001)}$ by extracting cation-selective magnetooptical depth profiles by means of x-ray…

In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…

Achieving a correlative measurement of both magnetic and atomic structures at the nanoscale is imperative to understand the fundamental magnetism of matters and for fostering the development of new magnetic nanomaterials. Conventional…

The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging task. Complex interactions, such as superexchange and…

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…

The puzzle of 3D magnetic interactions in the structurally 2D layered oxide Na$_{x}$CoO$_2$ is addressed using first principles calculations and analysis of the exchange mechanisms. The calculations agree with recent neutron results,…

In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…

We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…

Using combined theoretical and experimental approaches, we studied the structural and electronic origin of the magnetic structure in hexagonal LuFeO$_3$. Besides showing the strong exchange coupling that is consistent with the high magnetic…

MnSb$_{2}$O$_{6}$ is based on the noncentrosymmetric $P321$ space group with magnetic Mn$^{2+}$ ($S={5/2}$, $L\approx 0$) spins ordering below $T_{\mathrm{N}}=12$ K in a helicoidal structure. The ground state magnetic structure, expected to…

The magnetic ordering of La$_{1/3}$Sr$_{2/3}$FeO$_3$ perovskite has been studied by neutron powder diffraction and $^{57}$Fe M\"ossbauer spectroscopy down to 2 K. From symmetry analysis, a chiral helical model and a collinear model are…

Because of large spatial separation of the Mn atoms in Heusler alloys the Mn 3d states belonging to different atoms do not overlap considerably. Therefore an indirect exchange interaction between Mn atoms should play a crucial role in the…

The Schr\"odinger equation in the presence of an external electromagnetic field is an important problem in computational quantum mechanics. It also provides a nice example of a differential equation whose flow can be split with benefit into…