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Abstract <p>In the present work, we have investigated the impact of both hydrostatic and uniaxial pressures on the electronic and magnetic properties of Rh<sub>2</sub>MnAl full-Heusler alloy, within the density functional theory (DFT) framework as implemented in <i>Wien2k</i> simulation code. The structural optimization indicates that the studied compound crystallizes in cubic <i>L</i>2<sub>1</sub> structure with a dominant ferromagnetic phase. Electronic and magnetic properties have been computed within the applied approximation scheme GGA (generalized gradient approximation) taking into account the spin–orbit interaction (GGA + SOC). The electronic properties of Rh<sub>2</sub>MnAl full-Heusler exhibit a ferromagnetic metallic behaviour, with a total magnetic moment of 4.075&#xa0;µ<sub>B</sub>. Rh<sub>2</sub>MnAl alloy was experimentally synthesised by Masumoto et al., where they confirmed the cubic structure as a ground state. In this paper, we have investigated the effect of hydrostatic and uniaxial pressure on the electronic and magnetic properties. Our calculations show that the Slater–Pauling rule is satisfied under hydrostatic and uniaxial strains of 5.7 and 10.2%, respectively, with an integer value of total magnetic moment 4.000 µ<sub>B</sub>, even though the half-metallic behaviour cannot be verified. Above a strain of 3%, spin polarization varies in opposite ways under the effect of the two types of strains.</p>

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The Impact of Hydrostatic and Uniaxial Pressure on the Electronic and Magnetic Properties of Rh2MnAl Ferromagnetic Full-Heusler Alloy: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年6月1日

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  • H. Abbassa,
  • C. Abbes,
  • Y. Mouffok,
  • E. H. Abbes

摘要

Abstract

In the present work, we have investigated the impact of both hydrostatic and uniaxial pressures on the electronic and magnetic properties of Rh2MnAl full-Heusler alloy, within the density functional theory (DFT) framework as implemented in Wien2k simulation code. The structural optimization indicates that the studied compound crystallizes in cubic L21 structure with a dominant ferromagnetic phase. Electronic and magnetic properties have been computed within the applied approximation scheme GGA (generalized gradient approximation) taking into account the spin–orbit interaction (GGA + SOC). The electronic properties of Rh2MnAl full-Heusler exhibit a ferromagnetic metallic behaviour, with a total magnetic moment of 4.075 µB. Rh2MnAl alloy was experimentally synthesised by Masumoto et al., where they confirmed the cubic structure as a ground state. In this paper, we have investigated the effect of hydrostatic and uniaxial pressure on the electronic and magnetic properties. Our calculations show that the Slater–Pauling rule is satisfied under hydrostatic and uniaxial strains of 5.7 and 10.2%, respectively, with an integer value of total magnetic moment 4.000 µB, even though the half-metallic behaviour cannot be verified. Above a strain of 3%, spin polarization varies in opposite ways under the effect of the two types of strains.