Investigation of the physical properties of CoRuVAl equiatomic quaternary Heusler alloy using first-principles calculations

Aravindan, V.; Rajarajan, A. K.; Vijayanarayanan, V.; Mahendran, M.

doi:10.1016/j.physb.2022.414370

Cited by 13 publications

(3 citation statements)

References 41 publications

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“…DMS refers to doping the magnetic elements into traditional semiconductors. Doping levels into host lattice is crucial to induce ferromagnetism without causing any damage to its crystal structure [4][5][6]. Therefore, the atoms in host lattice are partially substituted by magnetic cation such as Ni, V, Fe, Co and Mn to produce DMS materials [7,8].…”

Section: Introductionmentioning

confidence: 99%

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Saleem,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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The incorporation of magnetism to a solid material may drastically alter its electrical transport behavior, providing a way to modify the magneto-optoelectronic and thermoelectric features that have recently drawn a lot of scientific attention. In this regard, we utilized density function theory (DFT) based full potential linearized augmented plane wave (FP-LAPW) approach to study doping effect of Mn on physical characteristics of barium selenide (BaSe). Pristine BaSe is nonmagnetic semiconductor with indirect bandgap of 2.11 eV. Concentration dependent Mn doping in BaSe introduces spin polarized intermediate bands in the vicinity of Fermi level primarily composed of Mn-3d orbitals. Asymmetric band profiles indicate the ferromagnetic semiconductor nature of 6.25%, 12.5%, and 25% Mn doped BaSe alloys. Total magnetic moment value of 5.0 μB, 10.0 μB, and 20.0 μB are obtained for corresponding Ba1-xMnxSe (x= 6.25%, 12.5%, 25%) systems. Furthermore, the analysis of optical and thermoelectric characteristics reveals the importance of studied alloy for application in advanced technologies including low energy light absorbers and thermoelectric generators.

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Section: Introductionmentioning

confidence: 99%

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Saleem,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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“…These electrons and holes interact with the spin-polarized atoms in the material, further affecting the electronic transport properties of the material. Specifically, spin polarization can modulate the magneto-resistance of Heusler materials, which will make the change rate of resistance more sensitive and reshape it as an excellent optoelectronic detector [9,10]. Therefore, spin polarization based devices, such as optoelectronic spectrometers, optoelectronic thermal imagers, and thermal imaging devices, which have great potential to use Heusler alloys as detection materials and utilize their spinpolarization properties to achieve efficient photoelectricity signal detection, directional measurement, and imaging.…”

Section: Introductionmentioning

confidence: 99%

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Huang,

Li,

Wang

et al. 2024

J. Phys.: Condens. Matter

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Based on first-principles calculation of density functional theory, this study investigates the structural stability, magnetic properties, and electronic properties of the three different phases (i.e. type 1, type 2, and type 3) of OsXCoSi(X= Ti, Zr, Hf) in a new quaternary Heusler alloy series. The corresponding equilibrium lattice constants of each type are optimized, and the change of formation enthalpy and elastic constant phonon spectrum show that the OsXCoSi(X= Ti, Zr, Hf) alloy is thermodynamically, dynamically and mechanically stable. Furthermore, the bonding features of each phase are discussed. It is found that all type 1 structures of OsXCoSi(X= Ti, Zr, Hf) exhibit natural half-metallicity (HM) in equilibrium lattice constant, and their equilibrium lattice constants in the ground state were determined to be 5.909 Å for OsTiCoSi, 6.155 Å for OsZrCoSi, and 6.100 Å for OsHfCoSi. Meanwhile, by testing the alloy under different pressures, the range of the integer magnetic moment non-equilibrium lattice constants for the three alloys OsTiCoSi, OsZrCoSi, and OsHfCoSi are 5.710Å ~ 6.329Å, 5.696 Å ~ 6.1557 Å and 5.716 Å ~6.1009Å, respectively, which is wide and is more close to the practical application for spin-polarized materials. In addition, its magnetic moment is consistent with the values given by the Slater-Pauling rule. Furthermore, the forming of the HM gap is examined by analysing the total and partial density of states, energy bands of alloy’s electronic property, with respect to the calculated results. What’s more, special attention is paid to the differences of the properties for series Heusler alloys. It is found that the electronics properties distinction is mainly based on valence electron changes. However, the lattice constants are susceptible to size of a nucleus.

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“…The ability to retain high temperature stability makes these alloys potential candidates for high power generation and shape memory applications [15,16]. Heusler alloys are extensively used in photovoltaic detectors, shape memory effects, LEDs, electro-optics, magnetic tunnel junctions and sensors [17][18][19][20][21][22]. The tunable optical gap, along with the high absorption coefficient and other important characteristics, make them attractive materials for optoelectronic applications [23].…”

Section: Introductionmentioning

confidence: 99%

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

Ain,

Qaid,

Yousaf

et al. 2023

Phys. Scr.

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The energy conversion efficiency is one of the attributes that make Heusler alloys an extraordinary candidate for thermoelectric applications. In this paper, we have examined the electronic structure, elastic, optical and transport characteristics of full Heusler Na2TlX (X = Bi, Sb) alloys using DFT. The electronic properties are analyzed by utilizing modified Becke Johnson (mBJ) potential. The negative formation energies and optimization results reveal the stable phases of both alloys. The electronic properties exposed the semiconductor nature of both alloys. The elastic stability is obtained from various elastic parameters. The optical response of these alloys has been studied in depth by evaluating the real and imaginary dielectric functions, optical loss, refractive index and absorption coefficient. Furthermore, the thermoelectric properties are computed, which demonstrate the high electrical conductivity, Seebeck and ZT values for both alloys. The above computed attributes favor the use of studied alloys in green energy and optoelectronic applications.

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Investigation of the physical properties of CoRuVAl equiatomic quaternary Heusler alloy using first-principles calculations

Cited by 13 publications

References 41 publications

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

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Investigation of the physical properties of CoRuVAl equiatomic quaternary Heusler alloy using first-principles calculations

Cited by 13 publications

References 41 publications

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X = Bi, Sb) alloys: a DFT approach

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A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach