Electronic Structure and Magnetic Properties of FeRhSn 1 –  x   Z x   ( Z  = Ge, Si, Sb): Ab Initio Study

O. O. Pavlukhina; Павлухина О. О.; V. V. Sokolovskiy; Соколовский В. В.; V. D. Buchelnikov; Бучельников В. Д.

doi:10.31857/S0015323023601149

Electronic Structure and Magnetic Properties of FeRhSn_1 – xZ_x (Z = Ge, Si, Sb): Ab Initio Study

Авторлар: Pavlukhina O.O.¹, Sokolovskiy V.V.¹, Buchelnikov V.D.¹
Мекемелер:
1. Chelyabinsk State University
Шығарылым: Том 124, № 11 (2023)
Беттер: 1102-1107
Бөлім: ЭЛЕКТРИЧЕСКИЕ И МАГНИТНЫЕ СВОЙСТВА
URL: https://rjmseer.com/0015-3230/article/view/663051
DOI: https://doi.org/10.31857/S0015323023601149
EDN: https://elibrary.ru/FTMYER
ID: 663051

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат
Рұқсат жабық

Рұқсат берілді
Рұқсат жабық

Рұқсат ақылы немесе тек жазылушылар үшін

Аннотация

Abstract—

Magnetic properties and electronic structure of FeRhSn_1 – xZ_x alloys (x = 0, 0.25, 0.5, 0.75, 1) have been investigated by first-principles methods using the VASP software package. It is shown that for all alloys the γ phase is energetically favorable, except for the FeRhSi alloy, for which the β phase is equilibrium. It is shown that the addition of a fourth element to a three-component alloy leads to a change in the position of the valence zone and conduction zone relative to the Fermi level, which makes it possible to obtain new four-component alloys possessing one hundred percent spin polarization. It is shown that FeRhSn_1 – xGex (x = 0, 0.25, 0.5, 0.75, 1), FeRhSn_1 – xSi_x (x = 0, 0.25, 0.5, 0.75) and FeRhSn_1 – xSb_x (x = 0, 0.25) alloys are half-metallic ferromagnets.

Негізгі сөздер

Heusler alloys, semimetallic ferromagnets, density functional theory, density of electronic states

Әдебиет тізімі

Sakurada S., Shutoh N. Effect of Ti substitution on the thermoelectric properties of (Zr,Hf)NiSn half-Heusler compounds // Appl. Phys. Lett. 2005. V. 86. P. 082105 (3).
Kimura Y., Tamura Y., Kita T. Thermoelectric properties of directionally solidified half – Heusler compounds NbCoSn alloys // Appl. Phys. Lett. 2008. V. 92. P. 012105 (3).
Winterlik J., Fecher G.H., Thomas A., Felser C. Superconductivity in palladium based Heusler compounds // Phys. Rev. B. 2009. V. 79. P. 064508 (9).
Ma J., Hegde V.I., Munira K., Xie Y., Keshavarz S., Mildebrath D.T., Wolverton C., Ghosh A.W., Butler W.H. Computational investigation of half-Heusler compounds for spintronics applications // Phys. Rev. B. 2017. V. 95. P. 024411 (25).
Meenakshi R., Srinivasan R.A.S., Amudhavalli A., Rajeswarapalanichamy R., Iyakutti K. Electronic structure, magnetic, optical and transport properties of half-Heusler alloys RhFeZ (Z = P, As, Sb, Sn, Si, Ge, Ga, In, Al) – a DFT study // Phase Trans. 2021. V. 94. P. 415–435.
De Groot R.A., Mueller F.M., van Engen P.G., Buschow K.H.J. New Class of Materials: Half-Metallic Ferromagnets // Phys. Rev. Lett. 1983. V. 50. P. 2024–2027.
Ahmad R., Mehmood N.A. Density functional theory investigations of half-Heusler compounds RhVZ (Z = P, As, Sb) // J. Supercond. Nov. Magn. 2017. V. 3. P. 1577–1586.
Muhammad I., Zhang J.-M., Alia A., Rehman M.U., Muhammad S. Structural, mechanical, thermal, magnetic, and electronic properties of the RhMnSb half-Heusler alloy under pressure // Mater. Chem. Phys. 2020.V. 251. P. 123110 (9).
Pavlukhina O.O., Sokolovskiy V.V., Buchelnikov V.D. Segregation tendency and properties of FeRh1 – xPtx alloys // JMMM. 2022. V. 556. P. 169403 (5).
Pavlukhina O.O., Sokolovskiy V.V., Buchelnikov V.D., Zagrebin M.A. Investigation of electronic, magnetic and structural properties of the Fe1 − xMnxRh // JMMM. 2019. V. 476. P. 325–328.
Pavlukhina O.O., Sokolovskiy V.V., Zagrebin M.A., Buchelnikov V.D. Modeling of the structural and magnetic properties of Fe−Rh−Z (Z= Mn, Pt) alloys by first principles methods // JMMM. 2019. V. 470. P. 69–72.
Bennani M.A., Aziz Z., Terkhi S., Elandaloussi E.H., Bouadjemi B., Chenine D., Benidris M., Youb O., Bentata S. Structural, electronic, magnetic, elastic, thermodynamic, and thermoelectric properties of the half-Heusler RhFeX (with X = Ge, Sn) compounds // J. Supercond. Nov. Magn. 2021. V. 34. P. 211–225.
Zhanga Y., Xub X. Machine learning modeling of lattice constants for half-Heusler alloys // AIP Advances. 2020. V. 10. P. 045121.
Kresse G., Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set // Phys. Rev. B. 1996. V. 54. P. 11 169–11 186.
Perdew J.P., Burke K., Ernzerhof M. Generalized Gradient Approximation Made Simple // Phys. Rev. Lett. 1996. V. 77. P. 3865–3868.