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Hafnium based ferromagnetic half metals for spintronic and thermoelectric applications — Materials Computation

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-13 DOI:10.1016/j.comptc.2025.115124

Klinton Brito K. , Sudharsan J.B. , Srinivasan M. , Prammitha Rajaram , Prasath M. , Nivetha G.F.

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引用次数: 0

Abstract

In this study, we investigate the spintronic and thermoelectric properties of half-Heusler alloys

H f M n Z

(

Z = S n, S b, B i

) using density functional theory. Initially, we have optimized the cubic structure of the considered crystal alloys for various magnetic phases. Through calculations, we obtained that minimum ground state energy in ferro-magnetic phase. Following we have confirmed both the structural and mechanical stability of the alloys. Using generalized gradient approximation, we studied the electronic properties of the alloys

H f M n Z

(

Z = S n, S b, B i

) and we obtained the band gap in spin up channel. For

H f M n S n

, the calculated band gap value is 0.77 eV, 1.09 eV for

H f M n S b

and the band gap value of

H f M n B i

is 0.29 eV in spin up channel. The presence of band gap only in the spin up channel confirms the half-metallic nature of the considered alloys. Also, the band gap are indirect in nature for

H f M n S n

and

H f M n S b

alloys whereas for

H f M n B i

the direct band gap is observed. The positive integer total magnetic moment values of

H f M n Z

(

Z = S n, S b, B i

) confirms the ferro magnetic nature of the materials. We have also studied the transport properties of the alloys

H f M n Z

(

Z = S n, S b, B i

) with the

Z T

values 0.52, 0.6 and 0.29 respectively. Our results shows that the half-Heusler alloys

H f M n Z

(

Z = S n, S b, B i

) are suitable for spintronic and thermoelectric applications.

Abstract Image

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自旋电子和热电应用用铪基铁磁半金属。材料计算

本文利用密度泛函理论研究了半heusler合金HfMnZ （Z=Sn,Sb,Bi）的自旋电子和热电性质。首先，我们优化了不同磁相晶体合金的立方结构。通过计算，得到了铁磁相的最小基态能量。下面我们证实了合金的结构和机械稳定性。采用广义梯度近似法研究了HfMnZ （Z=Sn,Sb,Bi）合金的电子特性，得到了自旋上通道的带隙。hfmnnsn的带隙值为0.77 eV， hfmnnsb的带隙值为1.09 eV， HfMnBi的带隙值为0.29 eV。仅在自旋向上通道中存在带隙，证实了所考虑的合金的半金属性质。此外，hfmnnsn和hfmnnsb合金的带隙是间接的，而HfMnBi合金的带隙是直接的。HfMnZ （Z=Sn,Sb,Bi）的总磁矩值为正整数，证实了材料的铁磁性。我们还研究了ZT分别为0.52、0.6和0.29的HfMnZ （Z=Sn、Sb、Bi）合金的输运特性。结果表明，半heusler合金HfMnZ （Z=Sn,Sb,Bi）适合自旋电子和热电应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.