Mikhail A. Zagrebin

Bio: Mikhail A. Zagrebin is an academic researcher from Chelyabinsk State University. The author has contributed to research in topics: Ab initio & Ferromagnetism. The author has an hindex of 10, co-authored 89 publications receiving 411 citations. Previous affiliations of Mikhail A. Zagrebin include National University of Science and Technology & South Ural State University.

First-principles investigation of chemical and structural disorder in magnetic Ni 2 Mn 1 + x Sn 1 − x Heusler alloys

Abstract: We present ab initio calculations of magnetic exchange parameters of stoichiometric Heusler compound Ni${}_{2}$MnSn and a few nonstoichiometric Ni${}_{2}$Mn${}_{1+x}$Sn${}_{1\ensuremath{-}x}$ cases. Use of the exchange parameters in subsequent Monte Carlo simulations allows us to evaluate the magnetization curves as a function of temperature and composition as well as the critical temperatures of the magnetic phase transitions. The latter are compared to those obtained from a mean-field approximation using the Heisenberg model. We find that the variation of the experimental Curie temperatures of nonstoichiometric alloys can be explained theoretically if we assume that the main impact of disorder is the intermixing of manganese and tin on their corresponding sublattices and the simultaneous appearance of strong antiferromagnetic trends which originate from the nearest-neighbor Mn-Mn interactions on different sublattices. The Curie temperatures of the Ni-Mn-Sn alloys which have been obtained from the Monte Carlo simulations are in qualitative agreement with the experimental transition temperatures.

Electronic and magnetic properties of the Co2-based Heusler compounds under pressure: first-principles and Monte Carlo studies

Abstract: Structural, magnetic and electronic properties of stoichiometric Co2 YZ Heusler alloys (Y = Cr, Fe, Mn and Z = Al, Si, Ge) have been studied by means of ab initio calculations and Monte Carlo simulations. The investigations were performed in dependence on different levels of approximations in DFT (FP and ASA modes, as well as GGA and GGA + U schemes) and external pressure. It is shown that in the case of the GGA scheme the half-metallic behavior is clearly observed for compounds containing Cr and Mn transition metals, while Co2FeZ alloys demonstrate the pseudo half-metallic behavior. It is demonstrated that an applied pressure and an account of Coulomb repulsion (U) lead to the stabilization of the half-metallic nature for Co2 YZ alloys. The strongest ferromagnetic inter-sublattice (Co–Y) interactions together with intra-sublattice (Co–Co and Y–Y) interactions explain the high values of the Curie temperature obtained by Monte Carlo simulations using the Heisenberg model. It is observed that a decrease in valence electrons of Y atoms (i.e. Fe substitution by Mn and Cr) leads to the weakening of the exchange interactions and to the reduction of the Curie temperature. Besides, in the case of the FP mode Curie temperatures were found in a good agreement with available experimental and theoretical data, where the latter were obtained by applying the empirical relation between the Curie temperature and the total magnetic moment.

Phase diagram of magnetostrictive Fe-Ga alloys: insights from theory and experiment

Abstract: The structural, electronic and magnetic properties of Fe100−xGax alloys are studied computationally in the composition range up to x≤ 31.25 at.% and experimentally about 27 at.%. Ga content. Using ...

Coulomb correlation in noncollinear antiferromagnetic α -Mn

Abstract: We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized gradient approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. Our calculations also reveal the presence of a magnetic phase in strained $\ensuremath{\alpha}$-Mn that has been reported previously in experiments. This new phase of strained $\ensuremath{\alpha}$-Mn exhibits a noncollinear spin structure with large magnetic moments.

Effects of magnetic and structural phase transitions on the normal and anomalous Hall effects in Ni-Mn-In-B Heusler alloys

Abstract: Magnetization, electrical resistivity, magnetoresistance, and Hall resistivity of Ni50Mn35In14.25B0.75 and Ni50Mn35In14.5B0.5 Heusler alloys were studied in a temperature range T = 80-400 K in magnetic fields up to 20 kOe. Both alloys exhibit a martensitic transformation from a high-temperature ferromagnetic austenite phase to a low-temperature, low-magnetization martensitic phase. The electrical resistivity nearly doubles as a result of the martensitic transformation, reaching 180 and 100 μΩcm in the martensitic states of Ni50Mn35In14.25B0.75 and Ni50Mn35In14.5B0.5, respectively. The temperature dependence of the electrical resistivity does not corresponded with the Mooij correlation. The magnetoresistance is negative with a narrow negative peak at the martensitic transition. Normal and anomalous Hall effect coefficients were determined by fitting the field dependencies of the Hall resistivity using magnetization data. The coefficients of the normal Hall effect for both compositions were found to decrease with temperature from positive values in the austenite to negative values in the martensite phase. None of the known correlations between the anomalous Hall effect coefficient and resistivity were satisfied. Significant changes in the values of the anomalous Hall coefficients during the martensitic transformation are explained by the difference in spin-up and spin-down state

X-Ray Diffraction

Abstract: Interpretation of X-ray Powder Diffraction Patterns . By H. Lipson and H. Steeple. Pp. viii + 335 + 3 plates. (Mac-millan: London; St Martins Press: New York, May 1970.) £4.

Introduction to Lattice Dynamics

Abstract: Foreword Acknowledgements Definitions of symbols used 1. Some fundamentals 2. The harmonic approximation and lattice dynamics of very simple systems 3. Dynamics of diatomic crystals: general principles 4. How far do the atoms move? 5. Lattice dynamics and thermodynamics 6. Formal description 7. Acoustic modes and macroscopic elasticity 8. Anharmonic effects and phase transitions 9. Neutron scattering 10. Infrared and Raman spectroscopy 11. Formal quantum mechanical description of lattice vibrations 12. Molecular dynamics simulations Appendices Problems Bibliography Index.

First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method

Abstract: The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.

Advanced materials for solid-state refrigeration

Abstract: Recent progress on caloric effects are reviewed. The application of external stimuli such as magnetic field, hydrostatic pressure, uniaxial stress and electric field give rise respectively to magnetocaloric, barocaloric, elastocaloric and electrocaloric effects. The values of the relevant quantities such as isothermal entropy and adiabatic temperature-changes are compiled for selected materials. Large values for these quantities are found when the material is in the vicinity of a phase transition. Quite often there is coupling between different degrees of freedom, and the material can exhibit cross-response to different external fields. In this case, the material can exhibit either conventional or inverse caloric effects when a field is applied. The values reported for the many caloric effects at moderate fields are large enough to envisage future application of these materials in efficient and environmental friendly refrigeration.