Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study
All-<i>d</i> metallic Heusler compounds are promising materials for nanoelectronic applications. Such materials combining 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> atoms have not yet been studied. In this respect, we perform ab initio electronic structure ca...
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
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| Series: | Magnetism |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-8724/4/4/26 |
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| Summary: | All-<i>d</i> metallic Heusler compounds are promising materials for nanoelectronic applications. Such materials combining 3<i>d</i>, 4<i>d</i>, and 5<i>d</i> atoms have not yet been studied. In this respect, we perform ab initio electronic structure calculations and focus on <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>Co</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>Mn<i>Z</i>, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>Rh</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>Mn<i>Z</i>, and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>Ru</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>Mn<i>Z</i> compounds, where <i>Z</i> represents transition metal atoms from groups 3B, 4B, 5B, and 6B of the periodic table. Our results demonstrate that most of these compounds exhibit a distinctive region of very low minority-spin state density at the Fermi level when crystallized in the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>L</mi><msub><mn>2</mn><mn>1</mn></msub></mrow></semantics></math></inline-formula> lattice structure. The Co-based compounds follow a Slater–Pauling behavior for their total spin magnetic moments, while the Ru-based compounds consistently deviate from the predicted Slater–Pauling values. Rh-based compounds show similarities to Co-based compounds for lighter <i>Z</i> atoms and to Ru-based compounds for heavier <i>Z</i> atoms. We find that the choice of the <i>Z</i> element within the same periodic table column has only a minor effect on the results, except for the <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><msub><mi>Rh</mi><mn>2</mn></msub></mrow></semantics></math></inline-formula>Mn(Cr, Mo, W) compounds. Our findings suggest that these compounds hold significant promise for applications in spintronics and magnetoelectronics. |
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| ISSN: | 2673-8724 |