Correlation effects on the electronic structure of Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1) quaternary Heusler alloys: First-principles calculations

Bentouaf, Ali; Mebsout, R.; Aïssa, Brahim

doi:10.1016/j.jallcom.2018.08.258

Cited by 16 publications

(7 citation statements)

References 31 publications

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“…Results and discussions It is clear that at the FM state, the present a, B, total magnetic moment (µ tot ), and magnetic moments on Co (µ Co ), Y (µ Y ), and Ga (µ Ga ) atoms of the three alloys are in good agreement with their previous theoretical ones. [2,13,62,63,[66][67][68] For Co 2 CrGa and Co 2 VGa alloys, the a and µ tot values are also in line with their experimental data. [59][60][61]64,65] Since the atomic radii of Cr, V, and Ni are about 1.85 Å, 1.92 Å, and 1.62 Å, respectively, a of Co 2 VGa is the largest whereas that of Co 2 NiGa is the smallest.…”

Section: Methods and Calculation Detailssupporting

confidence: 85%

“…Equilibrium lattice parameter (a), bulk modulus (B), total magnetic moment (µ tot ), magnetic moments on Co (µ Co ), Y (µ Y ), and Ga (µ Ga ) atoms, and Curie temperature (T C ) of the FM L2 1 -Co 2 Y Ga (Y = Cr, V, and Ni) alloys are in comparison with the experimental and theoretical data from Refs. [2,13,[59][60][61][62][63][64][65][66][67][68]. For comparison, a and B of the three alloys with the PM ordering are also given in the parentheses.…”

Section: Methods and Calculation Detailsmentioning

confidence: 99%

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Alloying and magnetic disordering effects on phase stability of Co₂ Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

Li¹,

Yang²,

Zhou³

2022

Chinese Phys. B

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The alloying and magnetic disordering effects on the site occupation, elastic property, and phase stability of Co2 YGa (Y=Cr, V, and Ni) shape memory alloys are systematically investigated by using the first-principles exact muffin-tin orbitals method. It is shown that with increasing the magnetic disordering degree (y), their tetragonal shear elastic constant C' ((C 11 - C 12)/2) of the L21 phase decreases whereas the elastic anisotropy (A) increases, and upon tetragonal distortions the cubic phase gets more and more unstable. Co2CrGa and Co2VGa alloys with y ≥ 0.2 thus can show the martensitic transformation (MT) from L21 to D022 as well as Co2NiGa. In off-stoichiometric alloys, the site preference is controlled by both the alloying and magnetic effects. At the FM state, the excess Ga atom always tends to take the Y sublattice, whereas the excess Co atom favors the Y site when Y=Cr, and the excess Y atom prefers the Co site when Y=Ni. The Ga-deficient Y=V alloys can occur the MT also at the FM state by means of Co or V doping, and the MT temperature (T M ) should increase with their addition. In the corresponding FM Y=Cr alloys, nevertheless, with Co or Cr substituting for Ga, the reentrant MT (RMT) from D022 to L21 is promoted and then T M for the RMT should decrease. The alloying effect on the MT of these alloys is finally well explained by means of the Jahn-Teller effect at the paramagnetic (PM) state. At the FM state, it may originate from the competition between the austenite and martensite about their strength of the covalent banding between Co and Ga as well as Y and Ga.

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Section: Methods and Calculation Detailssupporting

confidence: 85%

Section: Methods and Calculation Detailsmentioning

confidence: 99%

Alloying and magnetic disordering effects on phase stability of Co₂ Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

Li¹,

Yang²,

Zhou³

2022

Chinese Phys. B

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“…These results collaborate well with our recent study. 28 On the other hand, when we applied the parameter U, we observed energy bands that cut E F , which shows the birth of a metallic behavior because of the energetic displacement of the PDOS of Co and V due to the correlation between electrons. In second part, we performed a magnetic moments calculation of Co 2 VGa 0.25 Al 0.75 .…”

Section: Electronic Magnetic Properties and Curie Temperaturementioning

confidence: 91%

“…Among the Heusler compounds, the Co 2 XY compounds are especially promising materials for spintronics applications because they have wide band gaps in the minority spin states and are easy to synthesize. 14,[22][23][24][25][26][27][28] For example, Guezlane et al 29 demonstrated that Co 2 CrxFe1-x (X = Al, Si) alloys have a semi-metallic character. Furthermore, the calculation of the electromagnetic properties of Co 2 FeGe1-xSix (x = 0, 0.5 and 1) by Amari et al 30 confirmed that the Co 2 Fe-Ge 0.5 Si 0.5 quaternary alloy has also HFM behavior because of the weak minority spin at Fermi level EF.…”

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confidence: 99%

DFT study of cobalt based quaternary full‐Heusler compound for spintronics and thermoelectric technologies

et al. 2023

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We report on a theoretical study of the elastic, thermic and transport properties of the quaternary full Heusler alloy Co2VGa0.25Al0.75 using a full‐potential linearized augmented‐plane wave—method based on Wien2k program. We made this study by the use of three different approximations: the generalized gradient approximations (GGA), within GGA+ Hubbard parameter and the modified Becke–Johnson (mBJ). The calculated band structure (BS) and density of states (DOS) of Co2VGa0.25Al0.75 showed a half‐metallic (mBJ), nearly half‐metallic (GGA) and metallic (GGA + U) behavior. Moreover, the magnetic computed magnetic moments by GGA + U are higher compared to GGA and mBJ results. We studied the thermal properties of Co2VGa0.25Al0.75 compound, through the Debye model. This alloy seem is a good candidate of spintronic devices. Finally, we examined the transport characteristics within Boltzrap function. Moreover, we found significant values of the figure of merit (ZT), which makes our material ideal for thermoelectric power generation.

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“…[ 7,8 ] Various theoretical investigations using ab initio methods already confirmed that almost all Heusler alloys have a ferromagnetic character. In our previous investigations, we computed the electronic structure and magnetic properties of Co 2 VZ alloys (Z = Al, Ga) [ 9 ] and Co 2 VSi [ 10 ] and Co 2 VGa 1‐x Si x Heusler compounds [ 11 ] using the full potential linearized augmented plane‐wave method (FP‐LAPW). In a different work, Guezlane et al [ 12 ] calculated the electronic and magnetic characterizations of Co 2 Cr x Fe 1− x X (X = Al, Si).…”

Section: Introductionmentioning

confidence: 99%

Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru₂VGe_xSb₁_−x (x = 0, 0.5 and 1): A density functional theory study

Bouras

Bentouaf

2020

Int J of Quantum Chemistry

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We performed an ab initio study using a method named linearized augmented plane wave with a full potential (FP-LAPW) based on the density functional theory. We predicted the physical properties of Ru 2 VGe x Sb 1−x (x = 0, 0.5 and 1) Heusler alloys in L2 1 structure. We computed the magnetic and structural properties using the general gradient approximation. The modified Becke-Johnson scheme was used to study the electronic structure of these compounds. The obtained results show that the lattice constants and the spin magnetic moments are in favorable agreement compared with theoretical values and experimental data. The computed densities of state (DOSs) of these compounds indicate a half-metallic behavior with a real gap for the ternary materials, which gives perfect spin polarization, while for the quaternary one, the DOS indicate a nearly halfmetallic character with a pseudogap in the minority spin close to the Fermi level E F .

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Correlation effects on the electronic structure of Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1) quaternary Heusler alloys: First-principles calculations

Cited by 16 publications

References 31 publications

Alloying and magnetic disordering effects on phase stability of Co₂ Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

Alloying and magnetic disordering effects on phase stability of Co₂ Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

DFT study of cobalt based quaternary full‐Heusler compound for spintronics and thermoelectric technologies

Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru₂VGe_xSb₁_−x (x = 0, 0.5 and 1): A density functional theory study

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Correlation effects on the electronic structure of Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1) quaternary Heusler alloys: First-principles calculations

Cited by 16 publications

References 31 publications

Alloying and magnetic disordering effects on phase stability of Co2 Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

Alloying and magnetic disordering effects on phase stability of Co2 Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

DFT study of cobalt based quaternary full‐Heusler compound for spintronics and thermoelectric technologies

Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru2VGexSb1−x (x = 0, 0.5 and 1): A density functional theory study

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Correlation effects on the electronic structure of Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1) quaternary Heusler alloys: First-principles calculations

Alloying and magnetic disordering effects on phase stability of Co₂ Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

Alloying and magnetic disordering effects on phase stability of Co₂ Y Ga (Y = Cr, V, and Ni) alloys: A first-principles study

Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru₂VGe_xSb₁_−x (x = 0, 0.5 and 1): A density functional theory study