First-principle calculations of magnetic properties of Ho6(Fe, Mn)Bi2 compounds
The magnetic properties of Ho 6 MnBi 2 and Ho 6 FeBi 2 crystals are investigated by means of density functional theory. These materials are currently an active subject of research in the context of magnetic refrigeration applications since they exhibit a remarkable magnetocaloric effect. In this wor...
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| Published in | Rare metals Vol. 43; no. 11; pp. 6034 - 6047 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Beijing
Nonferrous Metals Society of China
01.11.2024
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1001-0521 1867-7185 1867-7185 |
| DOI | 10.1007/s12598-024-02866-8 |
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| Abstract | The magnetic properties of Ho
6
MnBi
2
and Ho
6
FeBi
2
crystals are investigated by means of density functional theory. These materials are currently an active subject of research in the context of magnetic refrigeration applications since they exhibit a remarkable magnetocaloric effect. In this work, the equation of state, density of states and magnetic moments are calculated and compared with previous experimental results for these materials. Also, the Curie temperatures for the paramagnetic to ferromagnetic phase transition observed in these systems are calculated from first principles. All the calculated quantities are in reasonable agreement with experimental data, which suggests that density functional theory could provide a reliable framework to theoretically investigate the magnetic properties of intermetallic ternary compounds.
Graphical abstract |
|---|---|
| AbstractList | The magnetic properties of Ho
6
MnBi
2
and Ho
6
FeBi
2
crystals are investigated by means of density functional theory. These materials are currently an active subject of research in the context of magnetic refrigeration applications since they exhibit a remarkable magnetocaloric effect. In this work, the equation of state, density of states and magnetic moments are calculated and compared with previous experimental results for these materials. Also, the Curie temperatures for the paramagnetic to ferromagnetic phase transition observed in these systems are calculated from first principles. All the calculated quantities are in reasonable agreement with experimental data, which suggests that density functional theory could provide a reliable framework to theoretically investigate the magnetic properties of intermetallic ternary compounds.
Graphical abstract |
| Author | Apiñaniz, Estibaliz Aseguinolaza, Ivan R. Herrero, Aritz Oleaga, Alberto Garcia-Adeva, Angel J. |
| Author_xml | – sequence: 1 givenname: Angel J. surname: Garcia-Adeva fullname: Garcia-Adeva, Angel J. email: angel.garcia-adeva@ehu.eus organization: Departamento de Física Aplicada, Escuela de Ingeniería de Vitoria-Gasteiz, Universidad del País Vasco UPV/EHU – sequence: 2 givenname: Estibaliz surname: Apiñaniz fullname: Apiñaniz, Estibaliz organization: Departamento de Física Aplicada, Escuela de Ingeniería de Vitoria-Gasteiz, Universidad del País Vasco UPV/EHU – sequence: 3 givenname: Aritz surname: Herrero fullname: Herrero, Aritz organization: Departamento de Física Aplicada, Escuela de Ingeniería de Vitoria-Gasteiz, Universidad del País Vasco UPV/EHU – sequence: 4 givenname: Ivan R. surname: Aseguinolaza fullname: Aseguinolaza, Ivan R. organization: Departamento de Física Aplicada, Escuela de Ingeniería de Bilbao, Universidad del País Vasco UPV/EHU – sequence: 5 givenname: Alberto surname: Oleaga fullname: Oleaga, Alberto organization: Departamento de Física Aplicada, Escuela de Ingeniería de Bilbao, Universidad del País Vasco UPV/EHU |
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| Keywords | Heisenberg model Density functional theory Intermetallic compounds Rare earths Magnetocaloric effect Magnetic properties |
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| References_xml | – reference: United Nations Environment Programme. Division of Technology, Industry, Economics. Industry as a partner for sustainable development: Refrigeration. 2002. https://iifiir.org/en/fridoc/refrigeration-industry-as-a-partner-for-sustainable-development-2941. 2024–5–15. – reference: HaasPTranFBlahaPCalculation of the lattice constant of solids with semilocal functionalsPhys Rev B200979808510410.1103/PhysRevB.79.0851041:CAS:528:DC%2BD1MXisFKgsrg%3D – reference: MorozkinAVNew Zr6CoAs2-type R6MnSb2 and R6MnBi2 compounds (R=Y, Lu, Dy, Ho)J Alloys Compd20033601–2L110.1016/S0925-8388(03)00329-31:CAS:528:DC%2BD3sXnt1Cksrg%3D – reference: HerreroAOleagaASalazarAGarshevAVYapaskurtVOMorozkinAVMagnetocaloric properties, magnetic interactions and critical behavior in Ho6(Fe, Mn)Bi2 intermetallicsJ Alloys Compd202082115319810.1016/j.jallcom.2019.1531981:CAS:528:DC%2BC1MXit1Oht7zP – reference: ZhangJKangYShanGBobevSStructural analysis of Gd6FeBi2 from single-crystal X-ray diffraction methods and electronic structure calculationsActa Crystallogr C Struct Chem.201975556210.1107/S2053229619004868310627131:CAS:528:DC%2BC1MXovFels7o%3D – reference: GiannozziPBaroniSBoniniNCalandraMCarRCavazzoniCCeresoliDChiarottiGLCococcioniMDaboIDal CorsoAde GironcoliSFabrisSFratesiGGebauerRGerstmannUGougoussisCKokaljALazzeriMMartin-SamosLMarzariNMauriFMazzarelloRPaoliniSPasquarelloAPaulattoLSbracciaCScandoloSSclauzeroGSeitsonenAPSmogunovAUmariPWentzcovitchRMQUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materialsJ Phys Condens Matter2009213939550210.1088/0953-8984/21/39/39550221832390 – reference: PrandiniGMarrazzoACastelliIEMounetNMarzariNPrecision and efficiency in solid-state pseudopotential calculationsNpj Comput Mater201841110.1038/s41524-018-0127-2 – reference: ZaharioudakisDTetrahedron methods for Brillouin zone integrationComput Phys Commun200415711710.1016/S0010-4655(03)00489-21:CAS:528:DC%2BD2cXmtlOhtg%3D%3D – reference: Agenda 21: programme of action for sustainable development, Rio declaration on 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| Snippet | The magnetic properties of Ho
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MnBi
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and Ho
6
FeBi
2
crystals are investigated by means of density functional theory. These materials are currently an active... |
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| SubjectTerms | Biomaterials Chemistry and Materials Science Energy Materials Engineering Materials Science Metallic Materials Nanoscale Science and Technology Original Article Physical Chemistry |
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| Title | First-principle calculations of magnetic properties of Ho6(Fe, Mn)Bi2 compounds |
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