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.

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.

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.

Ab Initio Investigations of Structural and Magnetic Properties of Cr-Doped Ni-Co-Mn-Sn Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 134-137
Author(s):  
Elizaveta E. Smolyakova ◽  
M.A. Zagrebin ◽  
V.V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Ab Initio ◽  
Nearest Neighbor ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Neighbor Interaction ◽  
Magnetic Exchange ◽  
Cr Content ◽  
Crystal Lattice Parameters ◽  
Exchange Parameters

Ab initio calculations were performed to investigate composition dependences of crystal lattice parameters, magnetic moments,bulk modulus, magnetic exchange parameters inNi2-yCoyMn1.5-xCrxSn0.5 (y =0.2, 0.4; 0.0 ≤ x ≤ 0.4) Heusler alloys. It was shown that increasing of Cr content (x) firstly leads an increasing of lattice parameter, but then a decreasing. The strongest ferromagnetic (FM) interaction for Ni1.6Co0.4Mn1.4Cr0.1Sn0.5 is nearest-neighbor interaction between Co and Mn1 (on own sites). The strongest antiferromagnetic (AFM) interaction is observed between nearest-neighbor Mn1-Cr atoms in the first coordination sphere and it is equal to-15 meV. Total magnetic moment of Ni2-yCoyMn1.5-xCrxSn0.5 (y =0.2, 0.4; 0.0 ≤ x ≤ 0.4) takes value in region from 6.1 μB to 6.6 μB.

Electronic and magnetic properties of BN nanosheet superlattices: First-principles calculations

2018 ◽  
Vol 32 (31) ◽  
pp. 1850348
Author(s):  
Xiao-Qin Feng ◽  
Hong-Xia Lu ◽  
Jian-Ming Jia ◽  
Chang-Shun Wang
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Boron Nitride Nanosheet

Systematic ab initio calculations reveal that the electronic and magnetic properties are modified by superlattices of zigzag and armchair Boron nitride nanosheet (BNNS). Superlattices are constructed by partially hydrogenated B and N atoms of BNNS. The results show that only no more than half N atoms hydrogenated superlattices are antiferromagnetic. The electronic properties of zigzag BN nanosheet superlattices depend on the degree of hydrogenation of N atoms sensitively. As a result, changing the degree of hydrogenation of N atoms results in the transition from semiconductor to metal.

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.

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 Исследование структуры и магнитных свойств сплавов Fe-=SUB=-8-=/SUB=-Rh-=SUB=-8-x-=/SUB=-Z-=SUB=-x-=/SUB=- (Z=Mn, Pt, Co; x=1, 2 и 3) первопринципными методами

2018 ◽  
Vol 60 (6) ◽  
pp. 1122
Author(s):  
О.О. Павлухина ◽  
В.В. Соколовский ◽  
В.Д. Бучельников ◽  
М.А. Загребин
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Magnetic Moments ◽  
Magnetic Ordering ◽  
Lattice Parameter ◽  
Lattice Parameters ◽  
The Third ◽  
Equilibrium Lattice Parameter

AbstractThe results of first-principles studies of the structure and magnetic properties of Fe–Rh–Z alloys conducted using the VASP package are reported. The magnetic moments and lattice parameters are determined, and the possibility of existence of stable tetragonal distortions in Fe–Rh–Z alloys with various magnetic configurations set by the level of doping with Mn, Pt, and Co is examined. It is demonstrated that the equilibrium lattice parameter and the type of magnetic ordering change with the concentration of the third element.

scholarly journals Структурные, магнитные, электронные и термодинамические свойства сплавов Гейслера Pd-=SUB=-2-=/SUB=-MnZ (Z=Ga, Ge, As): исследование ab initio

2018 ◽  
Vol 60 (6) ◽  
pp. 1127
Author(s):  
О.Н. Мирошкина ◽  
М.А. Загребин ◽  
В.В. Соколовский ◽  
В.Д. Бучельников
Keyword(s):  
Monte Carlo ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Monte Carlo Modeling ◽  
Valence Electrons ◽  
Martensitic State ◽  
Equilibrium Lattice Parameter

AbstractThe results of examination of the structural, magnetic, electronic, and thermodynamic properties of Pd_2MnZ (Z = Ga, Ge, As) Heusler alloys obtained in ab initio and Monte Carlo modeling are presented. It is demonstrated that a stable martensitic state is possible for Pd_2MnGa and Pd_2MnAs alloys. The equilibrium lattice parameter increases in the considered series of alloys with the number of valence electrons per atom ( e / a ). The Curie temperature of Pd_2MnZ (Z = Ga, Ge, As) alloys is determined using the calculated parameters of exchange interaction and total magnetic moments.

Sign in / Sign up

Export Citation Format

Share Document