Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr0.75Ti0.25X (X = S, Se, and Te) Ternary Alloys

Purpose The purpose of this paper is to synthesize the manganese ferrite nanoparticle MnFe2O4 and to investigate the structure, size and to study the electronic and the magnetic properties of MnFe2O4 nanoparticles. Design/methodology/approach The co-precipitation method is used to synthesize the MnFe2O4. The structure and size were investigated by X-ray diffraction. The superconducting quantum interference device is used to determine the some magnetic ground. From theoretical investigation point of view self-consistent ab initio calculations, based on density functional theory approach using full potential linear augmented plane wave method, were performed to investigate both electronic and magnetic properties of the MnFe2O4. The high temperatures series expansion (HTSE) is used to study the magnetic properties of MnFe2O4. Findings The saturation magnetization, the coercivity and the transition temperature varied between 21-43 emu/g, 20-50 Oe and 571-630 K, respectively, have been studied. The gap energy of MnFe2O4 has been deduced. The critical temperature and the critical exponent have been obtained using HTSEs. Originality/value In the present work, the authors study the electronic and magnetic properties of MnFe2O4. The results obtained by the experiment and by ab initio calculations were used in HTSE as input to deduce other physical parameters.

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Behavior of the cubic double perovskite compound Pb2FeTaO6 through mechanical, electronic and magnetic properties via Ab-initio calculations

10.21203/rs.3.rs-87550/v1 ◽

2020 ◽

Author(s):

Amaria Bekhti-Siad ◽

M. Baira ◽

A. Bekhti Siad ◽

M. E. Monir ◽

F. Z. Dahou

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Density Functional ◽

Double Perovskite ◽

Ferromagnetic State ◽

Ductile Material ◽

Full Potential ◽

Generalized Gradient ◽

Metallic Behavior ◽

Electronic And Magnetic Properties

Abstract The structural, elastic, electronic and magnetic properties of cubic double perovskite Pb2FeTaO6 have been investigated using self-consistent ab-initio calculation through full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the spin-polarized density functional theory (DFT), considering generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and mBJ-GGA. Pb2FeTaO6 is found as ductile material from the elastic calculations. The obtained magnetic results show that Pb2FeTaO6 is stable in the ferromagnetic state; the electronic properties show a half-metallic behavior using GGA and GGA+U and a semiconducting one with TB-mBJ, magnetic moments of each atom are also discussed in this study. These results confirm the use of this compound in spintronic devices.

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Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe-CsCl type: Ab initio searching technique with van der Waals corrections

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2021.124708 ◽

2021 ◽

pp. 124708

Author(s):

Prayoonsak Pluengphon ◽

Prutthipong Tsuppayakorn-aek ◽

Burapat Inceesungvorn ◽

Udomsilp Pinsook ◽

Thiti Bovornratanaraks

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Van Der Waals ◽

Electronic And Magnetic Properties ◽

Cscl Type ◽

Type Ab

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Effect of the Y element on the structural, electronic and magnetic properties of Heusler compounds Co2YIn (Y = V, Nb, and Ti): An ab initio study

AIP Advances ◽

10.1063/9.0000091 ◽

2021 ◽

Vol 11 (1) ◽

pp. 015107

Author(s):

Zipporah Muthui ◽

Robinson Musembi ◽

Julius Mwabora ◽

Arti Kashyap

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Heusler Compounds ◽

Ab Initio Study ◽

Electronic And Magnetic Properties

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The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

Materials Science-Poland ◽

10.1515/msp-2016-0120 ◽

2016 ◽

Vol 34 (4) ◽

pp. 905-915 ◽

Cited By ~ 7

Author(s):

M. Rahmoune ◽

A. Chahed ◽

A. Amar ◽

H. Rozale ◽

A. Lakdja ◽

...

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Heusler Alloys ◽

Band Gaps ◽

Ferromagnetic Behavior ◽

Full Potential ◽

Energy Bands ◽

Half Metallicity ◽

Half Metallic ◽

Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

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