Ab Initio Study of Magnetic Properties and Phase Diagram of Ni-Mn-Ga Heusler Alloys

2013 ◽  
Vol 738-739 ◽  
pp. 473-477 ◽  
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Qualitative Agreement ◽  
Heusler Alloys ◽  
Structural Disorder ◽  
Exchange Parameters

In this work the magnetic properties (exchange parameters, magnetic moment of non-stoichiometric Ni–Mn–Ga Heusler alloys with structural disorder by the help of ab initio calculations have been performed. Theoretical composition dependences of the total magnetic moment are in qualitative agreement in qualitative agreement with experimental data. Calculations of exchange parameters show that interactions between the Mn atoms in regular positions and Mn atoms in Ni and Ga positions are antiferromagnetic.

The Supercell Scaling Investigation of Magnetic Properties in Ni-Mn-X (X=Ga, In, Sn, Sb) Heusler Alloys by Means of First-principles Methods

2013 ◽  
Vol 1581 ◽  
Author(s):  
Vasiliy Buchelnikov ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
Sergey Taskaev ◽  
Vladimir Khovaylo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Spin Polarized ◽  
Equilibrium Lattice Parameter ◽  
Quantum Espresso ◽  
Exchange Parameters

ABSTRACTIn this work we study the influence of supercell scaling on magnetic properties in Ni-Mn-X-Z alloys by means of ab initio calculations with the help of Quantum Espresso PWSCF package and the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code based on DFT approximation. It is shown that the supercell calculations for the equilibrium lattice parameter are coincided with the calculations for simple primitive lattice. The exchange parameters for Ni-Mn-X alloys obtained from supercell calculations are large than calculated for simple primitive lattice.

Magnetic Properties of Polar ZnO Surfaces from Ab-initio Calculations

2011 ◽  
Vol 1370 ◽  
Author(s):  
Guntram Fischer ◽  
Nadiezhda Sanchez ◽  
Waheed A. Adeagbo ◽  
Martin Lüders ◽  
Zdzislawa Szotek ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Oxygen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Magnetic Force ◽  
Interaction Mechanism ◽  
The Other ◽  
The One ◽  
Exchange Parameters

ABSTRACTWe have studied the effect that applying self-interaction correction (SIC) to oxygen p orbitals has on the magnetic moment formation of three polar ZnO surfaces; all of them being oxygen terminated. For these investigations we have used a multi-code approach. This has allowed us, on the one hand, to relax the surface structure using the pseudopotential code SIESTA. On the other hand, by using the obtained relaxed structures for calculations within the KKR Green’s function formalism, we have been able to apply SIC and use the magnetic force theorem for calculating Heisenberg exchange parameters. The latter contain information about both the strength of the interaction and the interaction mechanism.Our calculations show that all three surfaces are magnetic. In addition, we find that applying SIC is necessary to correctly describe the top oxygen atom of the (0001)-t and (0001)-h surfaces.

Geometric and electronic structure and magnetic properties of Fe–Au nanoalloys: insights from ab initio calculations

2015 ◽  
Vol 17 (42) ◽  
pp. 28177-28185 ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Au Nanoparticles

Fe–Au nanoparticles maintain almost a constant magnetic moment of ∼2.8 μB, which is 27% enhancement from the bulk value.

STRUCTURE AND MAGNETIC PROPERTIES IN RUTHENIUM-BASED FULL-HEUSLER ALLOYS: AB INITIO CALCULATIONS

2013 ◽  
Vol 27 (30) ◽  
pp. 1350219 ◽  
Author(s):  
S. BAHLOULI ◽  
Z. AARIZOU ◽  
M. ELCHIKH
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nearest Neighbor ◽  
Heusler Alloys ◽  
Full Potential ◽  
Type I ◽  
Type Ii ◽  
Full Heusler ◽  
Full Heusler Alloys

In this paper, we present ab initio calculations within density functional theory (DFT) to investigate structure, electronic and magnetic properties of Ru 2 CrZ ( Z = Si , Ge and Sn ) full-Heusler alloys. We have used the developed full-potential linearized muffin tin orbitals (FP-LMTO) based on the local spin density approximation (LSDA) with the PLane Wave expansion (PLW). In particular, we found that these Ruthenium-based Heusler alloys have the antiferromagnetic (AFM) type II as ground state. Then, we studied and discussed the magnetic properties belonging to our different magnetic structures: AFM type II, AFM type I and ferromagnetic (FM) phase. We also found that Ru 2 CrSi and Ru 2 CrGe exhibit a semiconducting behavior whereas Ru 2 CrSn has a semimetallic-like behavior as it is experimentally found. We made an estimation of Néel temperatures (T N ) in the framework of the mean-field theory and used the energy differences approach to deduce the relevant short-range nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions. The calculated T N are somewhat overestimated to the available experimental ones.

scholarly journals Structural, Electronic and Magnetic Properties of Mn2Co1-xVxZ (Z = Ga, Al) Heusler Alloys: An Insight from DFT Study

2021 ◽  
Vol 7 (12) ◽  
pp. 159
Author(s):  
Fatima Abuova ◽  
Talgat Inerbaev ◽  
Aisulu Abuova ◽  
Nurpeis Merali ◽  
Nurgul Soltanbek ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Transition ◽  
Magnetic Properties ◽  
Lattice Constant ◽  
Magnetic Moment ◽  
Heusler Alloys ◽  
Nonlinear Behavior ◽  
Lattice Parameters ◽  
Space Group ◽  
Electronic And Magnetic Properties

Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x = 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case of L21 (space group Fm3¯m), L21b (L21 structure with partial disordering between Co and Mn atoms) and XA (space group F4¯3m) structures. It was found that the XA structure is more stable at low V concentrations, while the L21 structure is energetically favorable at high V concentrations. A transition from L21 to XA ordering occurs near x = 0.5, which qualitatively agrees with the experimental results. Comparison of the energies of the L21b and XA structures leads to the fact that the phase transition between these structures occurs at x = 0.25, which is in excellent agreement with the experimental data. The lattice parameters linearly change as x grows. For the L21 structure, a slight decrease in the lattice constant a was observed, while for the XA structure, an increase in a was found. The experimentally observed nonlinear behavior of the lattice parameters with a change in the V content is most likely a manifestation of the presence of a mixture of phases. Almost complete compensation of the magnetic moment was achieved for the Mn2Co1-xVxZ alloy (Z = Ga, Al) at x = 0.5 for XA ordering. In the case of the L21 ordering, it is necessary to consider a partial disorder of atoms in the Mn and Co sublattices in order to achieve compensation of the magnetic moment.

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.

Ab Initio Calculations of New Full Heusler Alloys Rh2ZrX (X = Al, Ga, In, Si, Ge, Sn)

2019 ◽  
Vol 32 (8) ◽  
pp. 2479-2488 ◽  
Author(s):  
Ahmad Asadi Mohammad Abadi ◽  
Ghasem Forozani ◽  
Seyyed Mahdy Baizaee ◽  
Abdolrasoul Gharaati
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heusler Alloys ◽  
Full Heusler ◽  
Full Heusler Alloys
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