scholarly journals Site-Preference, Electronic, Magnetic, and Half-Metal Properties of Full-Heusler Sc2VGe and a Discussion on the Uniform Strain and Tetragonal Deformation Effects

Crystals ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 445 ◽  
Author(s):  
Zongbin Chen ◽  
Heju Xu ◽  
Yongchun Gao ◽  
Xiaotian Wang ◽  
Tie Yang
Keyword(s):  
Electronic Structures ◽  
Physical Nature ◽  
Lattice Parameter ◽  
Uniform Strain ◽  
Site Preference ◽  
Half Metallic ◽  
Half Metal ◽  
Equilibrium Lattice Parameter ◽  
Metal Properties ◽  
Full Heusler

A hypothetical full-Heusler alloy, Sc2VGe, was analyzed, and the comparison between the XA and L21 structures of this alloy was studied based on first-principles calculations. We found that the L21-type structure was more stable than the XA one. Further, the electronic structures of both types of structure were also investigated based on the calculated band structures. Results show that the physical nature of L21-type Sc2VGe is metallic; however, XA-type Sc2VGe is a half-metal (HM) with 100% spin polarization. When XA-type Sc2VGe is at its equilibrium lattice parameter, its total magnetic moment is 3 μ B , and its total magnetism is mainly attributed to the V atom. The effects of uniform strain and tetragonal lattice distortion on the electronic structures and half-metallic states of XA-type Sc2VGe were also studied. All the aforementioned results indicate that XA-type Sc2VGe would be an ideal candidate for spintronics studies, such as spin generation and injection.

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.

Properties of Bimetallic Core-Shell Nanoclusters

2012 ◽  
Author(s):  
Y. H. Park ◽  
I. Hijazi
Keyword(s):  
Electronic Structures ◽  
Degrees Of Freedom ◽  
Shell Structures ◽  
Core Shell ◽  
Half Metallic ◽  
Bimetallic Nanoclusters ◽  
Half Metal ◽  
Energetic Stability ◽  
Composition Modification ◽  
Device Applications

Gold (Au) and copper (Cu) materials and their combination exhibit the most of the main wanted properties in nanostructures. Nobel metals such as Au and Cu have important magnetic, electronic, optical, catalytic and thermal properties. Compared to monometallic clusters, bimetallic nanoclusters have more degrees of freedom and distinct properties due to the presence of two different metals. It is also well known that the shape, surface topography, segregation, mixing, ordering, energetic stability, and electronic structures of bimetallic nanoclusters may depend significantly on their composition. This affords greater opportunity to control their properties by modifying composition as well as size. In this work, we investigated magnetic and electronic properties for AuCu bimetallic core-shell structures and showed that the CuAu coreshell can have a half-metal property through chemical composition modification. Half-metallic ferromagnets attract increasing research interest as potential materials for spintronic device applications.

Site preference, magnetic and electronic properties of half-metallic Vanadium-based full Heusler alloys

2021 ◽  
Vol 517 ◽  
pp. 167379
Author(s):  
Xingzhe Du ◽  
Yajiu Zhang ◽  
Zhuhong Liu ◽  
Zhigang Wu ◽  
Shifeng Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Heusler Alloys ◽  
Site Preference ◽  
Half Metallic ◽  
Full Heusler ◽  
Full Heusler Alloys

scholarly journals Structural, Electronic and Magnetic Properties of XYZ Type Half-Heusler Alloys

2019 ◽  
Vol 5 (1) ◽  
pp. 97-102
Author(s):  
R. Dahal ◽  
G. C. Kaphle
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Heusler Alloys ◽  
Tight Binding ◽  
Functional Materials ◽  
Lattice Parameter ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Sphere Approximation ◽  
Equilibrium Lattice Parameter

The spintronic devices have played an important role in modern technological era. Heusler alloys have attracted lot of interest in spintronic applications due to their half-metallic properties predicted by band structure calculations. We investigate the electronic, magnetic and structural properties of half-Heusleralloys FeMnGe and CoMnSb using first principles based density functional theory (DFT) implemented on Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation (TB-LMTO-ASA) code. The calculation reveal that CoMnSb and FeMnGe are half-metallic Ferro-magnet in nature of with magnetic moment 1.00 μB and 2.99 μB per formula unit at equilibrium lattice parameter respectively. The magnetic moment mainly originates from the strong spin polarization of d electrons of X atom and partial contribution of p electrons of Y atom. The half metallic gap of FeMnGe and CoMnSb is found to be 0.38 eV and 0.95 eV respectively. This shows that these alloys are very promising spintronic functional materials.

scholarly journals Exploring half-metallic Co-based full Heusler alloys using a DFT+U method combined with linear response approach

RSC Advances ◽  
2019 ◽  
Vol 9 (52) ◽  
pp. 30462-30478 ◽  
Author(s):  
Kenji Nawa ◽  
Yoshio Miura
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Linear Response ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Full Heusler ◽  
Full Heusler Alloys

A density functional theory (DFT)+U method based on linear response (LR) theory was applied to investigate the electronic structures of Co-based full Heusler alloys of ternary Co2YSi and quaternary Co2(Y,Mn)Si.

scholarly journals Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

2016 ◽  
Vol 34 (1) ◽  
pp. 85-93 ◽  
Author(s):  
M.H. Elahmar ◽  
H. Rached ◽  
D. Rached ◽  
S. Benalia ◽  
R. Khenata ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Heusler Alloy ◽  
Correlation Energy ◽  
Lattice Parameter ◽  
Energy Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Full Heusler

AbstractWe investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW) method. Two generalized gradient approximations (GGA and GGA + U) were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij) and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM) in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

scholarly journals First-Principles Forecast of Gapless Half-Metallic and Spin-Gapless Semiconducting Materials: Case Study of Inverse Ti2CoSi-Based Compounds

2020 ◽  
Vol 10 (3) ◽  
pp. 782
Author(s):  
Liang Zhang ◽  
Shengjie Dong ◽  
Jiangtao Du ◽  
Yi-Lin Lu ◽  
Hui Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
Lattice Parameter ◽  
Electron Configuration ◽  
Semiconducting Materials ◽  
Half Metallic ◽  
Impurity Atoms ◽  
Configuration Change ◽  
Half Metal ◽  
Charge Concentration

First-principles calculations were used to investigate several inverse Ti2CoSi-based compounds. Our results indicate that Ti2CoSi could transform from a spin-gapless semiconductor to a half metal if a quarter of the Co atoms are replaced by Ti. Ti2.25Co0.75Si would keep stable half-metallic properties in a large range of lattice parameter under the effect of hydrostatic strain, and would become a gapless half metal under the effect of tetragonal distortion. Furthermore, we substituted B, Al, Ga, P, As, and Sb for Si in the Ti2.25Co0.75Si compound. Our results demonstrate that Ti2.25Co0.75Si0.5B0.5, Ti2.25Co0.75Si0.5Al0.5, and Ti2.25Co0.75Si0.5Ga0.5 are half-metallic ferromagnetic materials, and Ti2.25Co0.75Si0.5P0.5, Ti2.25Co0.75Si0.5As0.5, and Ti2.25Co0.75Si0.5Sb0.5 are spin-gapless semiconducting materials. The introduced impurity atoms may adjust the valence electron configuration, change the charge concentration, and shift the location of the Fermi level.

scholarly journals Characterization of Electronic Properties, Exchange Splitting and Ferromagnetic Arrangement in New Ti-Doped BaO

2020 ◽  
Author(s):  
Malika Hachemaoui ◽  
Mohamed Meskine ◽  
Allel Mokaddem ◽  
Bendouma Doumi ◽  
Yesim Mogulkoc ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Structural Parameters ◽  
Ferromagnetic State ◽  
Lattice Parameter ◽  
Exchange Splitting ◽  
Half Metallicity ◽  
Half Metallic ◽  
Spin Polarisation ◽  
Metallic Ferromagnet

Abstract We have studied the electronic structures, ferromagnetic properties, half-metallicity and exchange splitting in BaO doped with titanium such as Ba1-xTixO at concentration x = 0.125. The structural parameters of BaO and Ba0.875Ti0.125O compounds are calculated with generalised gradient approximation of Wu and Cohen, while their electronic structures, accurate band gaps and magnetic properties are evaluated by the use of the Tran-Blaha-modified Becke-Johnson potential. The changes of lattice parameter and bulk modulus of Ba0.875Ti0.125O are discussed with respect to the BaO. We have found that the Ba0.875Ti0.125O has a wide half-metallic ferromagnetic gap of 2.701 eV and a half-metallic gap of 0.803 eV with integral Bohr magneton of 2 μB, where its ferromagnetic state is characterised by the main contribution of the direct exchange splitting. Therefore, the Ba0.875Ti0.125O is true half-metallic ferromagnet with spin polarisation of 100 % and appears to be promising material for spintronics applications.

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