First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In)

Drief, M.; Guermit, Y.; Benkhettou, N.; Rached, D.; Rached, H.; Lantri, T.

doi:10.1007/s10948-017-4286-z

Cited by 23 publications

(7 citation statements)

References 31 publications

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“…The lattice parameter utilized in our calculations is the predicted value obtained from earlier works. 50,51 The obtained equilibrium lattice constants (a 0 ), bulk modulus (B 0 ), pressure derivative ðB 0 0 Þ; and minimum total energies (E) for both the FM and NM congurations, together with other relevant theoretical data 51,52 are presented in Table 1. The results conrmed that the ferromagnetic conguration is stable for LSDA and PBE-GGA (Table 1) with the same energy.…”

Section: Structure Stabilitymentioning

confidence: 99%

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti₂FeAs Heusler alloy

Kumari,

Mishra,

Sharma

et al. 2024

RSC Adv.

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Section: Structure Stabilitymentioning

confidence: 99%

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti₂FeAs Heusler alloy

Kumari,

Mishra,

Sharma

et al. 2024

RSC Adv.

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“…If one of the X atoms is replaced by a different transition metal element X', new equiatomic quaternary Heusler alloys (EQHAs) are obtained with a structure of XX'YZ and a stoichiometric ratio of 1:1:1:1 to allocate the F4-3m (226) space group. [1][2][3][4][5][6][7][8][9][10] Researches on quaternary Heusler compounds reveal excellent halfmetallic behaviors, [11][12][13][14] high Currie temperature, 15,16 and gap-free semiconductor properties 2,17,18 for this class of materials to introduce these compounds to be suitable for spintronics-based applications. 19,20 For example, the integer value of the magnetic moment for CoFeCrGe confirms the half-metallic behavior in this compound.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

et al. 2021

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Quaternary Heusler alloys (QHAs) with their unique properties have the ability to absorb and store hydrogen to be used as hydrogen storage sources. In the present work, based on the calculations of the density theory of the effects of hydrogen adsorption on the properties of the half-metal and the electron transport behavior of the thin film CoRhMnSi alloy [001] was investigated. CoRhMnSi is a ferromagnetic half-metallic compound that crystallizes in a LiMgPdSn-type cube structure and only its two phases [001] named β and γ under hydrogen adsorption still retain their metallic properties with band gaps of 0.81 and 0.39 eV in the minor spin, have maintained. Examination of thermodynamic phase diagrams shows that these films are stable in thermodynamic conditions. Investigation of thermoelectric properties of these compounds also shows that the highest figure of merit values of 0.99 for the CoRhMnSi bulk and 0.81 for the γ phase occurs in the room temperature range.

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“…It is an important material system for exploring new magnetic field controlled shape memory and large magnetic induced strain materials. Recently, MTiSb (M = Fe, Co, and Ni) [10], Rh 2 FeZ (Z = Ga and In) [11], Fe2CrX (X = Al, Ga) [12], Ti2FeZ (Z = Al, Ga, and In) [13], NbVMnAl and NbFeCrAl [14], and CrZrZ (Z = In, Sn, Sb, and Te) [15] Heusler alloys have been studied, so it makes sense to study other new Heusler alloys.…”

Section: Introductionmentioning

confidence: 99%

“…It is developed to search crystal structures of materials [10][11][12]. The Particle Swarm Optimization (PSO) algorithm is employed, which is inspired by team organization pattern of a bird flock [13]. The CALYPSO software combines with Vasp, Pwscf, Castep, Gaussian, etc to carry out the structure relaxation.…”

Section: Introductionmentioning

confidence: 99%

The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl

Zhang¹

2019

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The Heusler alloy is with a ordered structure, in which the atoms are in specific location, and the alloy usually shows special character. The Co Mn Ni based Heusler alloys are all studied in many literature, but there is little study of the Cr based Heusler alloys. In order to find new Heusler alloys, Cr2AgAl and Cr2ZnAl are studied by first principles. Using the CALYPSO software, the crystal structure of Cr2AgAl is found to be F-43m, the lattice parameter is a=6.1100 Å, it is a Heusler alloy, and the density of states and the bands structure have been studied, showing it is a metal conductor and not a magnet. The X-ray diffraction result of the alloy was also obtained by calculating, the two peaks at 25 degree and 29 degree, represent the (111) and (200), and the existence of these two peaks implies an ordered atom structure formed. This X-ray result can be used to guide the experimental synthesis of this alloy material.The crystal structure of Cr2ZnAl is P4mm, the lattice parameter is a=b=2.97300 Å, c= 6.02320 Å, it is not a Heusler alloy, and it is also a metal conductor and not a magnet from the results of its density of states and the bands structure.

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First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In)

Cited by 23 publications

References 31 publications

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti₂FeAs Heusler alloy

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti₂FeAs Heusler alloy

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl

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First-Principle Study of Half-Metallic Ferrimagnet Behavior in Titanium-Based Heusler Alloys Ti2FeZ (Z = Al, Ga, and In)

Cited by 23 publications

References 31 publications

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti2FeAs Heusler alloy

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti2FeAs Heusler alloy

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

The First Principles Study on Two Alloys of Cr2ZnAl and Cr2AgAl

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Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti₂FeAs Heusler alloy

Ab initioinvestigations of the structure-stability, mechanical, electronic, thermodynamic and optical properties of Ti₂FeAs Heusler alloy