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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| author | Murat Tas Ersoy Şaşıoğlu Iosif Galanakis |
| author_facet | Murat Tas Ersoy Şaşıoğlu Iosif Galanakis |
| author_sort | Murat Tas |
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| description | 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. |
| format | Article |
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| institution | Kabale University |
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| spelling | doaj-art-929237e3b4f242c2a64b44b282a8f2982024-12-27T14:37:20ZengMDPI AGMagnetism2673-87242024-12-014440041110.3390/magnetism4040026Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles StudyMurat Tas0Ersoy Şaşıoğlu1Iosif Galanakis2Department of Physics, Gebze Technical University, Kocaeli 41400, TurkeyInstitute of Physics, Martin Luther University Halle-Wittenberg, 06120 Halle (Saale), GermanyDepartment of Materials Science, School of Natural Sciences, University of Patras, 26504 Patra, GreeceAll-<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.https://www.mdpi.com/2673-8724/4/4/26Heusler compoundsab initio calculationsfirst principleselectronic structureferromagnetic materialsSlater–Pauling rule |
| spellingShingle | Murat Tas Ersoy Şaşıoğlu Iosif Galanakis Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study Magnetism Heusler compounds ab initio calculations first principles electronic structure ferromagnetic materials Slater–Pauling rule |
| title | Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study |
| title_full | Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study |
| title_fullStr | Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study |
| title_full_unstemmed | Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study |
| title_short | Magnetic Properties of All-<i>d</i> Metallic Heusler Compounds: A First-Principles Study |
| title_sort | magnetic properties of all i d i metallic heusler compounds a first principles study |
| topic | Heusler compounds ab initio calculations first principles electronic structure ferromagnetic materials Slater–Pauling rule |
| url | https://www.mdpi.com/2673-8724/4/4/26 |
| work_keys_str_mv | AT murattas magneticpropertiesofallidimetallicheuslercompoundsafirstprinciplesstudy AT ersoysasıoglu magneticpropertiesofallidimetallicheuslercompoundsafirstprinciplesstudy AT iosifgalanakis magneticpropertiesofallidimetallicheuslercompoundsafirstprinciplesstudy |