Related papers: Accurate evaluation of magnetic coupling between a…
In a recent publication (S. Dong et al., Phys. Rev. Lett.103, 127201 (2009)), two (related) mechanisms were proposed to understand the intrinsic exchange bias present in oxides heterostructures involving G-type antiferromagnetic…
Ab initio formulations of the interlayer exchange coupling (IEC) between two, in general non-collinearly aligned magnetic slabs embedded in a non-magnetic spacer are reviewed whereby both the spacer and the magnetic slabs as well as their…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…
By this we extend our work of the year 1992 devoted to calculating the intrashell excitations in the d-shells of coordination compounds of the first transition metal row, which resulted in the Effective Hamiltonian Crystal Field (EHCF)…
We present temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known…
The large interest in chiral magnetic structures for realization of nanoscale magnetic storage or logic devices has necessitated methods which can quantify magnetic interactions at the atomic scale. To overcome the limitations of the…
A well-known connection between the magnetic susceptibility and the effective exchange parameter is analyzed. It is shown that all current computational schemes use a long-wave approximation which is suitable only for localized moments…
Bandstructure calculations with different spin arrangement for the spin-chain compound MgVO_3 have been performed, and paramagnetic as well as magnetic solutions with ferro- and antiferromagnetically ordered chains are found, the magnetic…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
The Mn spin correlations were studied near the O'-O phase transition at T{JT} = 750 K, up to 950 K with 17O and 139La NMR in a stoichiometric LaMnO3 crystalline sample. The measured local hyperfine fields originate from the electron density…
A new scheme to calculate the exchange tensor $\underline{\underline{J}}_{ij}$ describing in a phenomenological way the anisotropic exchange coupling of two moments in a magnetically ordered system is presented. The ab-initio approach is…
There exists a significant challenge in developing efficient magnetic tunnel junctions with low write currents for non-volatile memory devices. With the aim of analysing potential materials for efficient current-operated magnetic junctions…
We introduce a theoretical framework for computaions of anisotropic multipolar exchange interactions found in many spin--orbit coupled magnetic systems and propose a method to extract these coupling constants using a density functional…
We present a theoretical study of the impact of an electric field combined with a magnetic field on the rotational dynamics of open shell diatomic molecules. Within the rigid rotor approximation, we solve the time-independent Schr\"odinger…
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…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…