Ab-initio modeling of Fe-Mn based alloys and nanoclusters

2011 ◽  
Vol 1296 ◽  
Author(s):  
Peter Entel ◽  
Denis Comtesse ◽  
Heike C. Herper ◽  
Markus E. Gruner ◽  
Mario Siewert ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Finite Temperature ◽  
Large Scale ◽  
Exchange Interactions ◽  
The Novel ◽  
Magnetic Exchange ◽  
Simulation Tools ◽  
Transition Metal Alloys ◽  
Structural And Magnetic Properties

ABSTRACTNew methods in steel design and basic understanding of the novel materials require large scale ab initio calculations of ground state and finite temperature properties of transition metal alloys. In this contribution we present ab initio modeling of the structural and magnetic properties of XYZ compounds and alloys where X, Y = Mn, Fe, Co Ni and Z = C, Si with emphasis on the Fe-Mn steels. The optimization of structural and magnetic properties is performed by using different simulation tools. In particular, the finite-temperature magnetic properties are simulated using a Heisenberg model with magnetic exchange interactions from first-principles calculations. Part of the calculations are extended to the nanoparticle range showing how ferromagnetic and antiferromagnetic trends influence the nucleation, morphologies and growth of Fe-Mn-based nanoparticles.

scholarly journals Structural and magnetic properties of heusler alloys Pd2MnZ (Z=Ga, Ge, As): AB INITIO study

2018 ◽  
Vol 185 ◽  
pp. 05007 ◽  
Author(s):  
Olga Miroshkina ◽  
Mikhail Zagrebin ◽  
Vladimir Sokolovskiy ◽  
Vasiliy Buchelnikov
Keyword(s):  
Monte Carlo ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Magnetic Exchange ◽  
Valence Electrons ◽  
Martensitic State ◽  
Structural And Magnetic Properties ◽  
Exchange Parameters

In this work, we report results of ab initio and Monte Carlo investigations of structural and magnetic properties in a series of Heusler compositions Pd2MnZ (Z = Ga, Ge, As). It was found that for Pd2MnGa and Pd2MnAs, the stable martensitic state is realized on the contrast with Pd2MnGe. The equilibrium lattice parameters for the series of Pd2MnZ (Z = Ga, Ge, As) compounds increase with increasing the number of valence electrons per atom (e/a ratio). Having calculated total magnetic moments and magnetic exchange parameters from ab initio methods, the Curie temperature for Pd2Mn-based alloys has been estimated in the framework of Monte Carlo simulations of Heisenberg model.

scholarly journals Electronic structure and magnetic exchange interactions of Cr-based van der Waals ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6

2020 ◽  
Vol 8 (39) ◽  
pp. 13582-13589 ◽  
Author(s):  
Adolfo O. Fumega ◽  
S. Blanco-Canosa ◽  
H. Babu-Vasili ◽  
P. Gargiani ◽  
Hongze Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Comparative Study ◽  
Ab Initio ◽  
Van Der Waals ◽  
Exchange Interactions ◽  
Magnetic Exchange ◽  
Microscopic Mechanism

Ab initio calculations and high-pressure experiments unveil the microscopic mechanism behind the magnetic properties of two Cr-based van der Waals ferromagnets that have different electronic structure.

scholarly journals Features of the structural and magnetic properties of Pb(TixZr1–xO3)-NiFe1.98Co0.02O4 in the polarized state

Nukleonika ◽  
2017 ◽  
Vol 62 (2) ◽  
pp. 91-94
Author(s):  
Vadim Baev ◽  
Mieczysław Budzyński ◽  
Vladimir Laletin ◽  
Victor Mitsiuk ◽  
Natali Poddubnaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
Exchange Interactions ◽  
Specific Magnetization ◽  
Polarization Process ◽  
Magnetic Exchange ◽  
Structure Deformation ◽  
Structural And Magnetic Properties ◽  
Crystal Cells

Abstract Composites with a 90%Pb(TixZr1-xO3)-10%NiFe1.98Co0.02O4 composition have been synthesized. It has been established that the polarization of samples resulting from exposure to an electric field for 1 hour of 4 kV/mm in strength at a temperature of 400 K leads to crystal structure deformation. The compression of elementary crystal cells in some areas during polarization of the sample creates conditions suitable for the enhancement of magnetic exchange interactions. It has been found that the polarization process of such compositions leads to increases in specific magnetization and magnetic susceptibility. The analysis of Mössbauer spectra has shown that the polarization of the 90%Pb(TixZr1-xO3)-10%NiFe1.98Co0.02O4 composite leads to significant changes in the effective magnetic fields of iron subspectra in various positions.

scholarly journals Large-scale 3-D interconnected Ni nanotube networks with controlled structural and magnetic properties

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Joaquín de la Torre Medina ◽  
Tristan da Câmara Santa Clara Gomes ◽  
Yenni G. Velázquez Galván ◽  
Luc Piraux
Keyword(s):  
Magnetic Properties ◽  
Large Scale ◽  
Structural And Magnetic Properties

Structural and Magnetic Properties of Mn2NiZ (Z = Ga, In, Sn, Sb) Heusler Alloys from Ab Initio Calculations

2015 ◽  
Vol 233-234 ◽  
pp. 229-232 ◽  
Author(s):  
Vladimir V. Sokolovskiy ◽  
Mikhail A. Zagrebin ◽  
Y.A. Sokolovskaya ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Heusler Alloys ◽  
Martensitic Transition ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties ◽  
Structure Calculations ◽  
Good Agreement

The structural and magnetic properties of Mn-based stoichiometric Heusler alloys have investigated by means of ab initio calculations in framework of the density functional theory. First principles electronic structure calculations have shown that Mn2NiZ (Z = Ga, In, Sn, Sb) alloys are ferrimagnets with antiparallel alignment between the Mn atoms. The martensitic transition can be realized in Mn2NiGa and Mn2NiSn alloys with tetragonal ratio of 1.27 and 1.16, respectively. Calculated properties are in a good agreement with available experimental data.

A novel representative in the rare family of trivanadates, KMn2V3O10: synthesis, crystal structure and magnetic properties

2018 ◽  
Vol 74 (1) ◽  
pp. 97-103 ◽  
Author(s):  
Olga Yakubovich ◽  
Larisa Shvanskaya ◽  
Zlata Pchelkina ◽  
Olga Dimitrova ◽  
Anatoliy Volkov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Three Dimensional ◽  
Exchange Interactions ◽  
Potassium Ions ◽  
The Novel ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Magnetic Exchange ◽  
Cell Parameters ◽  
Magnetic Couplings

Potassium dimanganese trivanadate, KMn2V3O10, was synthesized hydrothermally and its crystal structure was determined from single-crystal X-ray diffraction data. The novel phase crystallizes with triclinic symmetry in space group P\bar 1 with unit-cell parameters of a = 6.912 (5), b = 6.993 (5), c = 9.656 (5) Å, α = 101.858 (5), β = 102.627 (5), γ = 100.669 (5)°, Z = 2 and V = 432.6 (5) Å3. Its structure is built from tetramers of MnO6 octahedra sharing edges and trimers of VO4 tetrahedra sharing vertices. These main structural fragments are linked in a three-dimensional framework with channels occupied by potassium ions. The transformation of this structure to that of interconnected NaCa3Mn(V3O10)(V2O7) is discussed. The title compound orders antiferromagnetically at T N = 8.2 K due to the magnetic exchange interactions between tetramers of Mn octahedra through VO4 tetrahedra. First-principles calculations show the magnetic couplings via Mn—O—Mn and Mn—O—V—O—Mn pathways.

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