Electronic structure and possible martensitic transformation in Ni2FeIn alloy

AbstractThe electronic structure and magnetic properties of Heusler alloys (Ni2FeIn) have been studied by first principle calculations. The possible tetragonal martensitic transformation has been predicted and the structure optimization was made on cubic austenitic Ni2FeIn in Cu2MnAl type. The equilibrium lattice constant of austenitic Ni2FeIn is 6.03 Å. In tetragonal phase, the global energy minimum occurs at c/a = 1.29. The corresponding equilibrium lattice constants for martensite Ni2FeIn are a = b = 5.5393 Å and c = 7.1457 Å, respectively. In the austenitic phase, E F is located at the peak in the minority DOS for c/a = 0.96 to 1.20, but in the martensitic phase, E F moves to the bottom of the valley in the minority DOS, reducing the value of N(E F) effectively. Both austenitic and martensitic phases are ferromagnetic and the Ni and Fe partial moments contribute mainly to the total moments. Therefore, the martensitic transformation behavior in Ni2FeIn is predicted.

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Electronic Structures and Magnetism of DO3-Type Heusler Alloys Rh3M (M=Al, Ga, In, Si)

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.644-650.4880 ◽

2014 ◽

Vol 644-650 ◽

pp. 4880-4883

Author(s):

L Zhang ◽

M.X. Hao ◽

Y.C. Gao ◽

X. Gao

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Electronic Structures ◽

Heusler Alloys ◽

Lattice Parameters ◽

First Principle ◽

Half Metallic ◽

Lattice Constants ◽

First Principle Calculations

We investigate the electronic structure and magnetism of DO3-type Heusler alloys Rh3M (M = Al, Ga, In, Si) using the first-principle calculations. The Rh3Si have been predicted to be half-metallic ferromagent at their equilibrium lattice constants. The effect of lattice parameters on the electronic structure and magnetic properties is also discussed in detail.

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Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2015.05.273 ◽

2015 ◽

Vol 647 ◽

pp. 276-286 ◽

Cited By ~ 47

Author(s):

M. Benkabou ◽

H. Rached ◽

A. Abdellaoui ◽

D. Rached ◽

R. Khenata ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Heusler Alloys ◽

First Principle ◽

First Principle Calculations ◽

Quaternary Heusler Alloys

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Electronic Structure, Elastic, Magnetic, and Optical Properties of Fe2MnZ (Z = Si, Ge, and Sn) Full Heusler Alloys: First-Principle Calculations

Journal of Superconductivity and Novel Magnetism ◽

10.1007/s10948-018-4751-3 ◽

2018 ◽

Vol 32 (3) ◽

pp. 739-749 ◽

Cited By ~ 8

Author(s):

Vivek Kumar Jain ◽

N. Lakshmi ◽

Rakesh Jain ◽

Aarti Rani Chandra

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Heusler Alloys ◽

First Principle ◽

First Principle Calculations ◽

Full Heusler ◽

Full Heusler Alloys

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Structural, electronic and elastic properties of Ti2TlC, Zr2TlC and Hf2TlC

Open Physics ◽

10.2478/s11534-009-0022-z ◽

2009 ◽

Vol 7 (4) ◽

Cited By ~ 1

Author(s):

Abdelmadjid Bouhemadou

Keyword(s):

Elastic Properties ◽

Finite Strain ◽

High Pressures ◽

Applied Pressure ◽

First Principle ◽

Shear Moduli ◽

Lattice Constants ◽

First Principle Calculations ◽

Electrical Conductors ◽

Good Agreement

AbstractUsing First-principle calculations, we have studied the structural, electronic and elastic properties of M2TlC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell is in good agreement with the available experimental data. The effect of high pressures, up to 20 GPa, on the lattice constants shows that the contractions are higher along the c-axis than along the a axis. We have observed a quadratic dependence of the lattice parameters versus the applied pressure. The band structures show that all three materials are electrical conductors. The analysis of the site and momentum projected densities shows that bonding is due to M d-C p and M d-Tl p hybridizations. The M d-C p bonds are lower in energy and stiffer than M d-Tl p bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus and Poisson’s ratio for ideal polycrystalline M2TlC aggregates. We estimated the Debye temperature of M2TlC from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of Ti2TlC, Zr2TlC, and Hf2TlC compounds that requires experimental confirmation.

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Effects of non-stoichiometry on electronic structure of CuxSy compounds studied by first-principle calculations

Materials Research Express ◽

10.1088/2053-1591/ab3874 ◽

2019 ◽

Vol 6 (10) ◽

pp. 105513 ◽

Cited By ~ 1

Author(s):

Jie Deng ◽

Zong-Yan Zhao

Keyword(s):

Electronic Structure ◽

First Principle ◽

First Principle Calculations

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Investigation of new d0 half-metallic full-heusler alloys N2BaX (X=Rb, Cs, Ca and Sr) using first-principle calculations

Computational Condensed Matter ◽

10.1016/j.cocom.2019.e00371 ◽

2019 ◽

Vol 19 ◽

pp. e00371 ◽

Cited By ~ 2

Author(s):

S. Benatmane ◽

B. Bouhafs

Keyword(s):

Heusler Alloys ◽

First Principle ◽

Half Metallic ◽

First Principle Calculations ◽

Full Heusler ◽

Full Heusler Alloys

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Stability and the Electronic Structure of XB2 (X = Pt, Ir, Pd, Rh, Os) Diborides

Latvian Journal of Physics and Technical Sciences ◽

10.1515/lpts-2017-0026 ◽

2017 ◽

Vol 54 (4) ◽

pp. 49-57

Author(s):

A.I. Popoola ◽

A.Y. Odusote ◽

O.E. Ayo-Ojo

Keyword(s):

Electronic Structure ◽

Density Of States ◽

Platinum Group Metal ◽

First Principle ◽

Boron Addition ◽

Superhard Materials ◽

Electronic Density ◽

First Principle Calculations ◽

Structural And Electronic Properties ◽

Metal Diborides

AbstractFirst-principle calculations have been performed to investigate the structural and electronic properties of platinum group metal diborides in the stoichiometry XB2(X = Pt, Ir, Pd, Rh, Os). All investigated compounds have shown to belong to the orthorhombicPmmn space group rather than theC2/m previously predicted in some of the compositions. Compressibility will reduce with boron addition in Pt, Pd and Rh, but will increase with boron addition into Ir and Os. The electronic density of states show that all the compounds are metals, with PtB2, PdB2and OsB2being potentially incompressible and superhard materials.

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