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.

FIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF-METALLIC FULL-HEUSLER ALLOYS Co2MnSi and Co2FeSi

2010 ◽  
Vol 24 (08) ◽  
pp. 967-978 ◽  
Author(s):  
JINGSHAN QI ◽  
HAILIN YU ◽  
XUEFAN JIANG ◽  
DANING SHI
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic

We present a comprehensive investigation of the equilibrium structural, electronic and magnetic properties of C o2 MnSi and C o2 FeSi by density-functional theory (DFT) within the generalized gradient approximation (GGA) using the projected augmented wave (PAW) method. The on-site Coulomb interaction has also taken into account ( GGA +U) approach to unravel the correlation effects on the electronic structure. The change of the energy gap, "spin gap", Fermi energy level and magnetic moments with the lattice parameters is investigated. We found that the on-site correlation interaction in C o2 FeSi is stronger than in C o2 MnSi . So on-site electronic correlation is necessary for C o2 FeSi and the magnetic moments reproduce experimental results well by GGA +U. Further we also found that a moderate change of the lattice parameters does not change the half-metallic ferromagnet (HMF) behavior for both materials. Appearance of half-metallicity is consistent with the integral magnetic moments, which also agrees with the experiment measurements.

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.

Electronic Structure and Spin-Injection of Co-Based Heusler Alloy/ Semiconductor Junctions

2011 ◽  
Vol 470 ◽  
pp. 54-59
Author(s):  
Hiroyoshi Itoh ◽  
Syuta Honda ◽  
Junichiro Inoue
Keyword(s):  
Electronic Structure ◽  
Heusler Alloy ◽  
Spin Injection ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Growth Direction ◽  
Layer By Layer ◽  
Half Metallicity ◽  
Half Metallic ◽  
Layer Stacking

The electronic structures of Co-based Heusler alloys with nonstoichiometric atomic compositions as well as those at the interface of semiconductor junctions are investigated using first principles band calculations. It is shown that the electronic structure of a Co-based Heusler alloy is half-metallic, even for nonstoichiometric but Co-rich compositions, whereas the half-metallicity is lost for Co-poor compositions. It is also shown that magnetic moments at the interface of Co2MnSi/ Si junctions are sensitive to the growth direction and interface structure of the junctions. Efficient spin-injection into Si can be achieved by using a (111)-oriented Co-rich Heusler alloy and controlling the layer-by-layer stacking sequence at the interface.

Half Metallic Behavior in H-Terminated Zigzag BC2N Nanoribbons

2017 ◽  
Vol 864 ◽  
pp. 30-35
Author(s):  
Xiang Xiao ◽  
Hong Li ◽  
Jun Tie ◽  
Jing Lu
Keyword(s):  
Magnetic Moments ◽  
Ground States ◽  
First Principles Calculations ◽  
Promising Candidate ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Half Metals ◽  
Half Metal ◽  
C And N ◽  
Edge Atom

We study structural, stability, electronic and magnetic properties of zigzag-edged BC2N nanoribbons (ZBC2NNRs) with H-termination in the view of first principles calculations. Four kinds of edge arrangements are considered, labeled as B-C, N-C, N-B, and C-C. Interestingly, we find these four types of H-terminated ZBC2NNRs have various electronic structures. The half-metal and semi-metal are obtained depending on the edge atom alignment. The B-C and N-C ZBC2NNRs with H-termination are half-metals with antiferromagnetic (AFM) ground states. The magnetic moments of the antiferromagnetic (AFM) state always prefer to locate at the ribbon edges. However, the N-B and C-C ZBC2NNRs show spin-unpolarized semi-metallic behaviors at ground states. Our results suggest that the H-terminated ZBC2NNRs can be a promising candidate material in nanoelectronics and nanospintronics.

Tailoring the electronic structure of half-metallic Heusler alloys

2009 ◽  
Vol 80 (14) ◽  
Author(s):  
P. Klaer ◽  
M. Kallmayer ◽  
C. G. F. Blum ◽  
T. Graf ◽  
J. Barth ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Heusler Alloys ◽  
Half Metallic

Half-metallic properties in Co2XSn (X = Ti, V and Cr) full-Heusler compound

2019 ◽  
Vol 34 (02) ◽  
pp. 2050028 ◽  
Author(s):  
H. Abbassa ◽  
A. Labdelli ◽  
S. Meskine ◽  
Y. Benaissa Cherif ◽  
A. Boukortt
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Heusler Alloys ◽  
Electronic Band ◽  
Half Metallic ◽  
Lattice Constants ◽  
Half Metal ◽  
Wide Range ◽  
Metallic Ferromagnetism ◽  
Half Metallic Ferromagnetism

First-principles calculations based on density functional theory (DFT) confirm the half-metallic ferromagnetism in both [Formula: see text] and [Formula: see text], and the nearly half-metallic ferromagnetism in [Formula: see text] Heusler alloys with the [Formula: see text]-type structure [Formula: see text]. The electronic band structures and density of states (DOS) calculations of the [Formula: see text] and [Formula: see text] compounds show that the spin-up electrons are metallic, whereas the spin-down bands are semiconducting with a gap of 0.47 eV and 0.53 eV, respectively, with 0.21 eV and 0.36 eV as a spin-flip gap, respectively. The [Formula: see text] and [Formula: see text] Heusler were half-metal compounds with magnetic moment of [Formula: see text] and [Formula: see text] at the equilibrium lattice constants [Formula: see text] Å and [Formula: see text] Å, respectively, which agrees with the Slater–Pauling rule, and have 100% polarization for a wide range of lattice parameters. The [Formula: see text] is a nearly half-metal (NHF) compound with magnetic moment of [Formula: see text] and 92.9% polarization at the equilibrium lattice constants [Formula: see text] Å and acquire half-metal behavior under the pressure 16.70 GPa.

scholarly journals Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

RSC Advances ◽  
2020 ◽  
Vol 10 (30) ◽  
pp. 17829-17835
Author(s):  
Xiaotian Wang ◽  
Mengxin Wu ◽  
Tie Yang ◽  
Rabah Khenata
Keyword(s):  
Phase Transition ◽  
Electronic Structure ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Zn Doping

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

ELECTRONIC STRUCTURE AND HALF-METALLICITY OF HEUSLER ALLOY Mn2RhAl

2013 ◽  
Vol 27 (27) ◽  
pp. 1350161 ◽  
Author(s):  
SONGTAO LI ◽  
YANG LIU ◽  
ZHI REN ◽  
XIAOHONG ZHANG ◽  
GUODONG LIU
Keyword(s):  
Electronic Structure ◽  
Magnetic Moment ◽  
Lattice Parameter ◽  
Site Preference ◽  
Spin Moment ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Conduction Electrons ◽  
Half Metal ◽  
Spin Moments

The site preference, electronic structure and magnetic properties of Mn 2 RhAl have been studied by first-principles calculations. Both the Cu 2 MnAl -structure and the Hg 2 CuTi -type have been tested. For the compound Mn 2 RhAl , the Hg 2 CuTi structure is the more stable one with a lattice parameter of 5.80 Å. The Mn 2 RhAl alloy is predicted to be a half-metal with 100% spin polarization of the conduction electrons at the Fermi level (EF). The calculated total magnetic moment is 2.00 μB per unit cell, which is in line with the Slater–Pauling curve of Mt = Zt-24. The Mn (A) and Mn (B) atom-projected spin moments are -1.54 μB and 3.16 μB, respectively. The resulting moment is mainly determined by the antiparallel aligned Mn (A) and Mn (B) spin moment. Whereas, the small spin magnetic moment of Rh is small and only 0.38 μB and the Al atom is almost nonmagnetic. Such an alloy may be a promising material for future spintronics devices.

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