Related papers: Interstitial Mn in (Ga,Mn)As: Binding energy and e…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin-density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
We calculate the equation of state of isospin-symmetric nuclear matter in the three-loop approximation of chiral perturbation theory. The contributions to the energy per particle $\bar E(k_f)$ from one- and two-pion exchange diagrams are…
The magnetic coupling between doped Mn atoms in clusters as well as crystals of GaN has been studied from first principles using molecular orbital theory for clusters and linearized muffin tin orbitals-tight binding formulation (LMTO-TB)…
We present a computational investigation of the intramolecular exchange coupling in [LnPc$_2$]$^0$ (Ln = Tb, Dy, Ho, and Er) between the Ln$^{3+}$ 4f electrons and the spin-1/2 radical on the phthalocyanine ligands. A series of ab initio…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
The apparent contradiction between the recently observed weak charge disproportion and the traditional Mn$^{3+}$/Mn$^{4+}$ picture of the charge-orbital orders in half-doped manganites is resolved by a novel Wannier states analysis of the…
Doping Bi$_2$Se$_3$ by magnetic ions represents an interesting problem since it may break the time reversal symmetry needed to maintain the topological insulator character. Mn dopants in Bi$_2$Se$_3$ represent one of the most studied…
Magnetotransport properties of ferromagnetic semiconductor (Ga,Mn)As have been investigated. Measurements at low temperature (50 mK) and high magnetic field (<= 27 T) have been employed in order to determine the hole concentration p =…
The charge stability diagram for two coupled quantum dots containing up to two electrons is computed in magnetic fields. One- and two-particle Schroedinger equations are solved by exact diagonalization to obtain the chemical potentials and…
A theoretical model is presented which allows to reconcile findings of scanning tunnelling spectroscopy for (Ga,Mn)As [Richardella et al. Science 327, 66 (2010)] with results for tunneling across (Ga,Mn)As thin layers [Ohya et al. Nature…
The local atomic structure of Ni$_{2+x}$Mn$_{1-x}$Ga with 0 $\le$ $x$ $\le$ 0.16 alloys was explored using Mn and Ga K-edge Extended X-ray Absorption Fine Structure (EXAFS) measurement. Inorder to study the atomic re-arrangements that occur…
This work elaborates on former remarks of ours regarding two sets of predictions for the observables of the charge-exchange reaction $\pi^- p \to \pi^0 n$ at low energy (pion laboratory kinetic energy $T \leq 100$ MeV). The first prediction…
We have calculated band-edge energies for most combinations of zincblende AlN, GaN, InN, GaP, GaAs, InP, InAs, GaSb and InSb in which one material is strained to the other. Calculations were done for three different geometries, quantum…
Pairing energies for the addition of two neutrons on even-even nuclei with $ N=Z $ are studied. The $ Z $ dependence is attributed to the number and type of orbitals that are occupied in the valence shell-model space. Properties in the…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Most experimental data on the single-molecule magnet Mn$_{12}$ acetate have been successfully explained by the assumption that the Mn$_{12}$ acetate has an effective ground-state spin of S=10. However, the effect of the low-lying excited…
The effect of outdiffusion of Mn interstitials from (Ga,Mn)As epitaxial layers, caused by post-growth low-temperature annealing, on their electronic- and band-structure properties has been investigated by modulation photoreflectance (PR)…