Ab initio study of magnetic properties of Fe-Mn-Al Heusler alloys

2013 ◽  
Vol 1581 ◽  
Author(s):  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov ◽  
Mikhail A. Zagrebin ◽  
Sergey V. Taskaev ◽  
Vladimir V. Khovaylo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
Density Functional ◽  
Heusler Alloys ◽  
Exchange Interactions ◽  
Ferromagnetic Coupling ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Spin Polarized ◽  
Curie Temperatures

ABSTRACTDensity functional theory (DFT) based on the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) method is used to investigate the magnetic properties of nonstoichiometric Fe2+xMn1-xAl Heusler alloys, where 0 ≤ x ≤ 0.9. The composition dependences of the magnetic exchange couplings and the Curie temperature for the cubic L21 phase are obtained. Our simulations have shown that the Fe-Fe nearest neighbors present a strong ferromagnetic coupling. Moreover, these exchange interactions are larger than other interactions. The substitution of Mn by Fe in Fe2+xMn1-xAl (0 ≤ x ≤ 0.9) leads to an increase in the Curie temperature. This tendency and the values of Curie temperatures are in agreement with the experimental results for Fe2+xMn1-xAl (x = 0, and 0.1). The highest Curie temperature was observed for the Fe-richer alloy.

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.

scholarly journals Electronic and Magnetic Properties of Bulk and Monolayer CrSi2: A First-Principle Study

2018 ◽  
Vol 8 (10) ◽  
pp. 1885 ◽  
Author(s):  
Shaobo Chen ◽  
Ying Chen ◽  
Wanjun Yan ◽  
Shiyun Zhou ◽  
Xinmao Qin ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Phonon Dispersion ◽  
First Principle ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Phonon Dispersion Curves ◽  
Electronic And Magnetic Properties ◽  
Quantum Size ◽  
Spin Polarized

We investigated the electronic and magnetic properties of bulk and monolayer CrSi2 using first-principle methods based on spin-polarized density functional theory. The phonon dispersion, electronic structures, and magnetism of bulk and monolayer CrSi2 were scientifically studied. Calculated phonon dispersion curves indicated that both bulk and monolayer CrSi2 were structurally stable. Our calculations revealed that bulk CrSi2 was an indirect gap nonmagnetic semiconductor, with 0.376 eV band gap. However, monolayer CrSi2 had metallic and ferromagnetic (FM) characters. Both surface and confinement effects played an important role in the metallic behavior of monolayer CrSi2. In addition, we also calculated the magnetic moment of unit cell of 2D multilayer CrSi2 nanosheets with different layers. The results showed that magnetism of CrSi2 nanosheets was attributed to band energy between layers, quantum size, and surface effects.

A STUDY ON MAGNETIC PROPERTIES OF Cu-DOPED GaN

2011 ◽  
Vol 25 (17) ◽  
pp. 1457-1472 ◽  
Author(s):  
LI-BIN SHI ◽  
HONG-KUAN YUAN
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
Exchange Coupling ◽  
Density Functional ◽  
Coupling Model ◽  
Weak Ferromagnetism ◽  
First Principle ◽  
Theoretical Understanding ◽  
Functional Theory ◽  
Carbon Impurities

Using the first principle method based on density functional theory (DFT), we have studied the magnetic properties in Cu -doped GaN . The result shows that Cu in GaN exhibits spontaneous spin polarization. The energies of ferromagnetism (FM) and antiferromagnetism (AFM) coupling are calculated for eleven different configurations. It is found that Cu -doped GaN has a FM ground state. It is not found that Cu atoms have a clear clustering tendency. Origin of FM properties is also explained by energy level coupling model. In the paper, we also investigate the effect of nitrogen, gallium vacancies and carbon impurities on magnetic properties. The results show that nitrogen, gallium vacancies and carbon impurities cannot enhance FM coupling of Cu -doped GaN . In addition, exchange coupling coefficient and Curie temperature are also investigated. The Cu -doped GaN is proposed to be weak ferromagnetism according to Curie temperature and magnetic moment. The present study provides some theoretical understanding for the experiments on Cu -doped GaN .

Unveiling electronic and magnetic properties of Cu3(SeO3)2Cl2 and Cu3(TeO3)2Br2 oxohalide systems via first-principles calculations

2021 ◽  
Author(s):  
William Lafargue-Dit-Hauret ◽  
Xavier Rocquefelte
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Layered Systems ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Magnetic Systems ◽  
Electronic And Magnetic Properties ◽  
Range Magnetic Order ◽  
Magnetic Model ◽  
Long Range Magnetic Order

Abstract Here, we report a theoretical investigation of the electronic and magnetic properties of two oxohalide compounds, namely Cu3(SeO3)2Cl2 and Cu3(TeO3)2Br2, using Density Functional Theory (DFT). These layered systems are characterized by two inequivalent Cu sites, with CuO4 and CuO4X (X = Cl, Br) environments, respectively. A new magnetic model is proposed through the calculation of the magnetic exchange couplings. Our study discloses the participation of the Se and Te lone-pairs to the long-range magnetic order, providing potential key informations for future chemical design of original magnetic systems.

Influence of Co and Mn substitution on magnetic properties of novel Y2FeSi Heusler alloy

2021 ◽  
Vol 35 (05) ◽  
pp. 2150088
Author(s):  
G. Kasprzak ◽  
J. Rzacki
Keyword(s):  
Magnetic Properties ◽  
Spin Polarization ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Total Magnetic Moment ◽  
Functional Theory ◽  
Structure Changes ◽  
Mn Substitution

This paper presents results of density functional theory (DFT) studies on structural, electronic, and magnetic properties of novel Y2FeSi Heusler material characterized by spin polarization at Fermi level of [Formula: see text] and magnetic moment of 1.56 [Formula: see text]. The total magnetic moment of investigated material is dominated by Iron sites, while magnetic moments coming from Yttrium sites are aligned antiparallel to the Iron. Here, we introduced Co and Mn substitutions to alter the magnetic and electronic properties of the studied material. The Heusler alloys are very sensitive to electronic structure changes induced by ionic substitutions, which allowing to specifically modulate their properties. The Co-substitution lowered the total magnetic moment to [Formula: see text][Formula: see text]1.20 [Formula: see text] and Mn caused a rise to [Formula: see text][Formula: see text]1.93 [Formula: see text]. Introduction of Mn resulted in [Formula: see text] spin polarization. We hope that this study will promote further theoretical as well as experimental interest in these types of compounds.

First Principles Study of the Structural and Magnetic Properties of Cr-Doped Ni1.75Co0.25Mn1.5In0.5 Heusler Alloys

2016 ◽  
Vol 845 ◽  
pp. 138-141 ◽  
Author(s):  
Oksana Pavlukhina ◽  
Vasiliy D. Buchelnikov ◽  
Vladimir V. Sokolovskiy
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cr Content ◽  
The Density Functional Theory ◽  
Structural And Magnetic Properties

In this work, the structural and magnetic properties of Cr – doped Ni1.75Co0.25Mn1.5In0.5 Heusler alloys are investigated by using the density functional theory calculations. The chemical disorder is treated by the 16-atom supercell approach. Three compositions with substitution of 6.25 %, 12.5 %, and 18.75% Cr for Mn are taken into consideration. The formation energy, magnetic moments and lattice parameters depending on the Cr content are found. It is shown that compositions with 6.25% and 12.5% of Cr are energetically stable in austenite.

A Density Functional Theory Study of Gd8O12 Cluster

2012 ◽  
Vol 542-543 ◽  
pp. 1418-1421
Author(s):  
Qing Xiang Gao ◽  
Lin Xu ◽  
Bo Wu
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Cage Structure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Ionic Bonds

The spin-polarized generalized gradient approximation to the density functional theory is used to determine the geometries, stability, electronic structures, and magnetic properties of the Gd8O12cluster. Our work reveals that the ground state configuration of the Gd8O12cluster is a hexahedral cage structure with Cisymmetry. The electronic and magnetic properties imply that the formations of the ionic bonds between the adjacent Gd and O atoms result in the high stability of the Gd8O12cluster, which is due to the charge transfers between the Gd 5d, 6s electrons to O 2p orbital. It is also confirmed by the electron densities of HOMO-LUMO states. In addition, the analysis of the magnetic properties implies the total magnetic moments are mostly dominated by the Gd 4f orbital.

Mn Adsorption on the GaAs(111)–(2×2)B Surface: First Principles Studies

2016 ◽  
Vol 230 (5-7) ◽  
Author(s):  
Jonathan Guerrero-Sanchez ◽  
J. Castro-Medina ◽  
J. F. Rivas-Silva ◽  
Noboru Takeuchi ◽  
L. Morales de la Garza ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Interstitial Atom ◽  
Ferromagnetic Behavior ◽  
Functional Theory ◽  
Spin Polarized ◽  
A Chain

AbstractMn adsorption on the GaAs(111)–(1×1)B surface electronic and magnetic properties are investigated using first principles total energy calculations within the periodic spin polarized density functional theory. Results show that one Mn atom adsorption on top of the surface drives to an interstitial Mn atom. The interstitial atom is bonded to three first monolayer As atoms forming a chain-like structure. This stable structure has a ferromagnetic behavior with a Mn magnetic moment of ∼ 3.98 μ

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