Possible half-metallic behavior of Co2−xCrxFeGe Heusler alloys: Theory and experiment

2021 ◽  
Vol 104 (1) ◽  
Author(s):  
R. Mahat ◽  
S. KC ◽  
U. Karki ◽  
J. Y. Law ◽  
V. Franco ◽  
...  
Keyword(s):  
Heusler Alloys ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Theory And Experiment

scholarly journals Theoretical Study of the Electronic Properties of X2YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

2020 ◽  
Vol 62 (1) ◽  
pp. 1-14
Author(s):  
A. Maafa ◽  
H. Rozale ◽  
A. Oughilas ◽  
A. Boubaça ◽  
A. Amar ◽  
...  
Keyword(s):  
Density Functional ◽  
Heusler Alloys ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Half Metals ◽  
Potential Applications ◽  
Small Band ◽  
Moderate Range

AbstractIn the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density functional theory. After checking the structural stability of X2YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu2MnAl type structure is more favorable for most compounds except for X2MoGe and Co2MoSb, were the Hg2CuTi structure is energetically more stable. The trends in magnetic and electronic structures can be predicted by the structure types as well as the different kinds of hybridizations between the constituents. Among the two series only two compounds were identified to be true half metals with potential applications in spintronic devices. While one compound was classified as a nonmagnetic semiconductor with a small band gap. For the rest of materials, we found that the metallic behavior is dominant. These materials show possible interesting features in technical applications as well. The effect of distortion on the magnetic properties of Co2ZrGe and Fe2ZrSb showed that the half metallic character was preserved within a moderate range of volume changes, which makes it possible to grow these materials as thin films with modern techniques.

scholarly journals A case study of Fe2TaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity

RSC Advances ◽  
2018 ◽  
Vol 8 (71) ◽  
pp. 40996-41002 ◽  
Author(s):  
Shakeel Ahmad Khandy ◽  
Ishtihadah Islam ◽  
Dinesh C. Gupta ◽  
Muzzammil Ahmad Bhat ◽  
Shabir Ahmad ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Heusler Alloys ◽  
Unit Cell ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Conventional Unit

Crystal structure in conventional unit cell for Fe2TaZ (Z = Al, Ga, In) in Fm3̄m configuration.

Half-metallic behavior and magnetic proprieties of the quaternary Heusler alloys YFeCrZ (Z=Al, Sb and Sn)

2020 ◽  
Vol 820 ◽  
pp. 153373 ◽  
Author(s):  
S. Idrissi ◽  
S. Ziti ◽  
H. Labrim ◽  
L. Bahmad ◽  
I. El Housni ◽  
...  
Keyword(s):  
Heusler Alloys ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Quaternary Heusler Alloys

Electronic and Thermoelectric Properties of Li-Based Half-Heusler Alloys: A DFT Study

2020 ◽  
Vol 62 (1) ◽  
pp. 95-107
Author(s):  
F. Issaad ◽  
A. Maafa ◽  
H. Rozale ◽  
M.A. Boukli Hacene ◽  
A. Bouabça
Keyword(s):  
Thermoelectric Properties ◽  
Mechanical Stability ◽  
Heusler Alloys ◽  
Mean Field Approximation ◽  
Stable Phase ◽  
Type Ii ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Lattice Constants ◽  
Two Systems

AbstractIn this paper, we have studied the electronic, elastic and thermoelectric properties of the half-Heusler LiCrZ (Z = C, N, Si, and P) materials in Type II phase, in this structure the atomic occupations are X (1/2,1/2,1/2), Y (0,0,0) and Z(1/4,1/4,1/4). The ferromagnetic state of Type II structure was found to be the most stable phase for all studied alloys. After calculating the elastic constants, we found out that the conditions of mechanical stability were verified only for LiCrSi and LiCrP alloys in Type II phase, at both equilibrium a0 and half metallic ahm lattice constants, which indicates that these two compounds can be synthesized experimentally. We should also mention that the half metallic behavior in Type II structure, for LiCrSi and LiCrP compounds, was obtained by straining the equilibrium lattice constants by 2% and 6%, respectively. At ahm, these two systems were identified to be true half metals due to their complete spin polarization and integer value of total magnetic moment. These last ones have reached 3μB per unit cell when Z = Si, and 4μB when Z = P. Using the mean field approximation (MFA), the Curie temperatures of Type II structure were also determined, where the values are estimated to be 456.2 K and 302.8 K, respectively. Finally, the thermoelectric performance has been explored by the classical Boltzmann theory. At low temperatures, the figure of merit has reached 0.73 and 0.93 for LiCrSi and LiCrP, respectively. The considerable ZT values and all calculated physical properties make these two systems promising candidates for thermoelectric applications.

scholarly journals Первопринципное иследование полуметаллических свойств сплавов Гейслера Mn-=SUB=-2-=/SUB=-ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb)

2021 ◽  
Vol 63 (11) ◽  
pp. 1751
Author(s):  
Д.Р. Байгутлин ◽  
В.В. Соколовский ◽  
О.Н. Мирошкина ◽  
В.Д. Бучельников
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heusler Alloys ◽  
Metallic State ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Exchange Correlation ◽  
The Density Functional Theory

The properties of Heusler alloys of the Mn2ScZ family (Z = Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior, unlike SCAN. It is shown that at Z = P, Si, a transition from the half-metallic state to the metallic one is observed. This effect can be used to develop tunable spintronic devices.

Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

2021 ◽  
Vol 53 (6) ◽  
Author(s):  
Malika Hachemaoui ◽  
Mohamed Meskine ◽  
Allel Mokaddem ◽  
Bendouma Doumi ◽  
Yesim Mogulkoc ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Theoretical Characterization
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