Related papers: Accurate evaluation of magnetic coupling between a…
We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. ACBN0 is a fast, accurate and parameter-free alternative to traditional DFT+$U$…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
We discuss the approximate inclusion of three-nucleon interactions into ab initio nuclear structure calculations using a multi-reference formulation of normal ordering and Wick's theorem. Following the successful application of…
We report on experiments of spin filtering through ultra-thin single-crystal layers of the insulating and ferromagnetic oxide BiMnO3 (BMO). The spin polarization of the electrons tunneling from a gold electrode through BMO is analyzed with…
To understand spin interactions in materials of the Cu$_2$Sb structure type, inelastic neutron scattering of Fe$_2$As single crystals was examined at different temperatures and incident neutron energies. The experimental phonon spectra…
The sign, magnitude, and range of the exchange couplings between pairs of Mn ions is determined for (Ga,Mn)N and (Ga,Mn)N:Si with x < 3%. The samples have been grown by metalorganic vapor phase epitaxy and characterized by secondary-ion…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
We investigate the magnetic interactions in Sr3NiPtO6, characterized to be a spin liquid using ab initio calculations. The results reveal a novel metal to insulator transition due to finite exchange interaction strength; the magnetic…
A method to calculate the effective spin Hamiltonian for a transition metal impurity in a non- magnetic insulating host is presented and applied to the paradigmatic case of Fe in MgO. In a first step we calculate the electronic structure…
Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density…
Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and…
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed…
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…
We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain…
The DFT calculations were performed of densities of states of semiconductor GaAs and magnetic semiconductor Ga0.9375Mn0.0625As. It is obtained that a part of Mn3d- states is hybridized with valence band at Fermi level. The exchange…
Recent developments in nuclear many-body theory enabled the description of open-shell medium-mass nuclei from first principles by exploiting the spontaneous breaking of symmetries within correlation expansion methods. Once combined with…
Question about the appearance of different magnetic structures in the family of compounds La1-xCaxMnO3,is investigated theoretically. It is supposed that the whole series has GdFeO3 structure type. The problem is considered at absolute zero…
Magnetic, dielectric and calorimetric studies on 0.9BiFeO3-0.1BaTiO3 indicate strong magnetoelectric coupling. XRD studies reveal a very remarkable change in the rhombohedral distortion angle and a significant shift in the atomic positions…
Spin correlations in metallic and insulating phases of $V_2O_3$ and its derivatives are investigated using magnetic neutron scattering. Metallic samples have incommensurate spin correlations varying little with hole doping. Paramagnetic…