Structural and Magnetic Properties of [BDTA]2[MCl4] [M = Cu (1), Co (2), and Mn (3)], Revealing anS=1/2Square-Lattice Antiferromagnet with Weak Magnetic Exchange

2006 ◽  
Vol 45 (15) ◽  
pp. 5767-5773 ◽  
Author(s):  
Sarah S. Staniland ◽  
Andrew Harrison ◽  
Neil Robertson ◽  
Konstantin V. Kamenev ◽  
Simon Parsons
Keyword(s):  
Magnetic Properties ◽  
Magnetic Exchange ◽  
Structural And Magnetic Properties

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.

Ab initio investigation of the structural and magnetic properties of Ni-Pt-Mn-Ga alloys

2013 ◽  
Vol 1581 ◽  
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Peter Entel ◽  
Sergey V. Taskaev
Keyword(s):  
Experimental Data ◽  
Magnetic Properties ◽  
Theoretical Calculations ◽  
Magnetic Interactions ◽  
Cubic Phase ◽  
Magnetic Exchange ◽  
Field Methods ◽  
Spin Polarized ◽  
Self Consistent Field ◽  
Structural And Magnetic Properties

ABSTRACTStructural and magnetic properties of Ni2-xPtxMnGa alloys are investigated from first principles calculations with the help of the spin-polarized relativistic Korringa-Kohn-Rostoker and Plane-Wave Self-Consistent Field methods. The atomic chemical disorder at specific site has been implemented using coherent potential approximation. Calculated equilibrium lattice parameters are in a good agreement with experimental data and other theoretical calculations. The composition dependences of the magnetic exchange couplings and the Curie temperature for cubic phase are obtained. Our calculations have shown that an increase content of Pt results to decrease of magnetic interactions between Mn atoms and to change of interaction sign from ferromagnetic type to antiferromagnetic one for composition Ni1.0Pt1.0MnGa. Calculated Curie temperatures are in an agreement with experimental data.

Extended supramolecular [3×3] Mn9 grid arrays organized by Ag(I) and Au(III)  — structural and magnetic properties

2014 ◽  
Vol 92 (10) ◽  
pp. 966-974 ◽  
Author(s):  
Victoria A. Milway ◽  
Louise N. Dawe ◽  
Laurence K. Thompson
Keyword(s):  
Magnetic Properties ◽  
Metal Ions ◽  
Ground States ◽  
Structural Data ◽  
Outer Sphere ◽  
Molecular Organization ◽  
Gold Complex ◽  
Magnetic Exchange ◽  
Soft Metal ◽  
Structural And Magnetic Properties

A square [3×3] Mn(II)9 supramolecular grid complex with appended ligand SEt groups provides a focus for extended molecular organization through outer-sphere interactions with soft metal ions. Reactions with Ag(I) and Au(III) led to extended 3D arrays in complexes [Mn9(SEt2poap)6]Ag5.75(CF3SO3)2(NO3)9.75(H2O)18 (4), [Mn9(SEt2poap)6][Ag(CN)2]2 [Ag3(CN)5](OH)2(H2O)18 (5), and [Mn9(SEt2poap-3H)4(SEt2poap-2H)2(AuCl3)4] (AuCl4)3.25Cl1.75(H2O)14 (6), involving Mn9 [3×3] square grids with external Ag–S contacts, but with Au(III) extended organization resulting through Au–N ligand contacts only. Structural and magnetic properties are discussed. In the gold complex, magnetic and structural data revealed that Au(III) behaves as an oxidant, leading to oxidation of some corner Mn(II) sites in the grid to Mn(III). Intra-grid magnetic exchange is antiferromagnetic in all cases (J = −4.4 cm−1 (4), J = −5.0 cm−1 (5)), leading to noncompensation of spins because of the odd number of metal ions and low-spin ground states.

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.

Influence of Long-Range Atomic Order on the Structural and Magnetic Properties of Ni-Mn-Ga Ferromagnetic Shape Memory Alloys

2011 ◽  
Vol 684 ◽  
pp. 85-103 ◽  
Author(s):  
Vicente Sánchez-Alarcos ◽  
José Ignacio Pérez-Landazábal ◽  
Vicente Recarte
Keyword(s):  
Magnetic Properties ◽  
Shape Memory Alloys ◽  
Shape Memory ◽  
Long Range ◽  
Atomic Order ◽  
Ferromagnetic Shape Memory Alloys ◽  
Magnetic Exchange ◽  
Range Atomic Order ◽  
Structural And Magnetic Properties ◽  
Ferromagnetic Shape Memory

This chapter presents a review of the most recent and systematic works performed on the study of the effect of atomic order on the structural and magnetic properties of Ni-Mn-Ga ferromagnetic shape memory alloys. It is shown that a correlation between long-range atomic order and the martensitic and Curie temperatures can be established from the analysis of its evolution under high and low temperature thermal treatments. In particular, it is demonstrated that, irrespectively of the thermal treatment, both transformation temperatures increase with the increasing L21 atomic order degree, showing practically the same linear dependence on the nextnearest- neighbors atomic order parameter, in such a way that the effect of the atomic order on the relative stability between austenite and martensite can be quantitatively determined. In this respect, it is shown that the effect of atomic order on the martensitic (and also the premartensitic) transformation is directly related to the variation of the magnetic exchange coupling.

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.

Structural and magnetic properties of Y6(Fe1-xMnx)23

1979 ◽  
Vol 40 (C5) ◽  
pp. C5-206-C5-208 ◽  
Author(s):  
W. J. James ◽  
K. Hardman ◽  
W. Yelon ◽  
B. Kebe
Keyword(s):  
Magnetic Properties ◽  
Structural And Magnetic Properties
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