scholarly journals The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study

2018 ◽  
Vol 8 (12) ◽  
pp. 2370 ◽  
Author(s):  
Liefeng Feng ◽  
Jiannan Ma ◽  
Yue Yang ◽  
Tingting Lin ◽  
Liying Wang
Keyword(s):  
First Principles ◽  
Mechanical Stability ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
External Interference ◽  
Half Metals ◽  
Wide Range ◽  
Quaternary Heusler Alloys ◽  
Low Sensitivity

By using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be maintained in a wide range of variation of the lattice constant under hydrostatic strain and c/a ratio range under tetragonal distortion, implying that they have low sensitivity to external interference. Furthermore, the total magnetic moments are integers, which are typical characteristics of half-metals. The calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. Furthermore, the value of the elastic constants and the various moduli indicate the mechanical stability of these two alloys. Thus, FeRhCrSi and FePdCrSi are likely to be synthesized in the experiment.

A Theoretical Analysis of Physical Properties and Half-Metallic Stability under Pressure Effect of the ScNiCrZ (Z=Ga, Al, In) Heusler Alloys

SPIN ◽  
2021 ◽  
pp. 2150007
Author(s):  
I. E. Rabah ◽  
H. Rached ◽  
M. Rabah ◽  
D. Rached ◽  
N. Benkhettou
Keyword(s):  
Heusler Alloys ◽  
Ferromagnetic Behavior ◽  
Full Potential ◽  
Half Metallicity ◽  
Half Metallic ◽  
Lattice Constants ◽  
Wide Range ◽  
Quaternary Heusler Alloys ◽  
Lmto Method ◽  
The Stability

The aim purpose of this study is to investigate the structural, elastic, magnetic, electronic properties and half-metallic stability under pressure of ScNiCrZ ([Formula: see text], Ga and In) quaternary Heusler alloys using full-potential linear muffin-tin orbital (FP-LMTO) method within the gradient generalized approximation (GGA) for exchange, and correlation potential. In order to evaluate the stability of our compounds, the formation energy, and elastic constants have been evaluated. The results showed that our compounds have ferromagnetic ground states and are energetically more stable in type-[Formula: see text] configuration. True half-metallic ferromagnetic behavior with 100% spin polarization at Fermi level [Formula: see text] with high Curie temperature [Formula: see text], and very interesting bandgap in the minority spin are obtained for the three alloys. The calculated total magnetic moment [Formula: see text] for all three alloys is consistent with Slater[Formula: see text]Pauling rule. The half-metallicity is maintained over a wide range of lattice constants making these alloys promising for spintronic, and magneto-electronics applications.

Theoretical study of structural, electronic and magnetic properties of equiatomic quaternary CoPdCrZ (Z = Si, Ge, P) Heusler alloys

2019 ◽  
Vol 33 (31) ◽  
pp. 1950389 ◽  
Author(s):  
Hafsa Arshad ◽  
M. Zafar ◽  
S. Ahmad ◽  
M. Rizwan ◽  
M. I. Khan ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Full Potential ◽  
Type I ◽  
Augmented Plane Wave ◽  
Half Metals ◽  
Electronic And Magnetic Properties ◽  
Quaternary Heusler Alloys ◽  
Linearized Augmented Plane Wave

In this study, the structural, electronic and magnetic properties of Co-based equiatomic quaternary Heusler alloys (EQHA) CoPdCrZ (Z = Si, Ge, P) are investigated by full potential linearized augmented plane wave (FP-LAPW) method. Three different configurations are employed to find out the most stable structure by structural optimization process. The alloys CoPdCrSi and CoPdCrGe are found to be stable in Type-II structure while CoPdCrP is in Type-I. The calculated electronic and magnetic properties show that CoPdCrSi and CoPdCrGe are nearly half metals while CoPdCrP is a ferromagnetic alloy. By following the Slater–Pauling rule [Formula: see text], the total magnetic moments are calculated. The spin polarization and Curie temperature have also been calculated.

scholarly journals Site preference and electronic structure of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb): a theoretical study

2016 ◽  
Vol 34 (2) ◽  
pp. 251-259 ◽  
Author(s):  
Zhi Ren ◽  
Yang Liu ◽  
Songtao Li ◽  
Xiaohong Zhang ◽  
Heyan Liu
Keyword(s):  
Electronic Structure ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Site Preference ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Half Metals ◽  
Equilibrium Lattice Constant ◽  
Wide Range ◽  
Calculated Equilibrium

AbstractThe electronic structure and magnetism of Mn2RhZ (Z = Al, Ga, In, Si, Ge, Sn, Sb) Heusler alloys have been studied by using first-principles calculations. Three half-metallic ferromagnets, namely, Mn2RhAl, Mn2RhGe and Mn2RhSb have been considered. The calculated equilibrium lattice constant increases with increasing atomic number of Z atoms lying in same column of periodic table. The calculated total magnetic moments Mtot are 2 µB/f.u. for Mn2RhAl and Mn2RhGa, 3 µB/f.u. for Mn2RhSi, Mn2RhGe and Mn2RhSn, and 4 µB/f.u. for Mn2RhSb, which agrees with the Slater-Pauling curve quite well. In all these compounds, except for Mn2RhSb, the moments of Mn (A) and Mn (B) are antiparallel to each other. The total magnetic moments of the three considered half-metals assume integral values in a wide range of equilibrium lattice parameters.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

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