THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF THE ScXCr1-XN COMPOUND.
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| Title: | THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF THE Sc |
|---|---|
| Alternate Title: | ESTUDIO TEORICO DE LAS PROPIEDADES ESTRUCTURALES Y ELECTRONICAS DE LOS COMPUESTOS ScXCr1-XN. |
| Authors: | Espitia R., Miguel J.1, Díaz F., John H.1, López, César Ortega2 |
| Source: | LatinAmerican Journal of Metallurgy & Materials / Revista Latinoamericana de Metalurgia y Materiales (RLMM). 2015, Vol. 35 Issue 2, p165-172. 8p. |
| Subjects: | Scandium compounds, Density functional theory, Ferromagnetism, Spintronics, Structural analysis (Science), Magnetic properties, Plane wavefronts, Fermi level |
| Abstract (English): | First principles calculations based on density functional theory were employed to investigate the structural, electronic, and magnetic properties of the ScXCr1-XN (x =0.0, 0.25, 0.50, 0.75, and 1.0) compound, in the wurtzite structure. We applied the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The analysis of the structural properties revealed that the lattice constant increases linearly with the increment of the Sc atoms in the structure, in accord with Vegard's law, whereas the bulk modulus decreases. The studies of the electronic density showed that the ternary compounds of ScXCr1-XN (x = 0.25, 0.50, and 0.75) exhibit a half-metallic behavior with magnetic spin polarization of 100% and a magnetic moment of 3 µβ/Cr-atom. The ferromagnetic behavior comes from a double exchange mechanism and hybridization of the Cr-d and N-p states that cross the Fermi level. These compounds are good candidates for applications in spintronics. [ABSTRACT FROM AUTHOR] |
| Abstract (Spanish): | En este trabajo se realizaron cálculos por primeros principios para investigar las propiedades estructurales, electrónicas y magnéticas de los compuestos ScXCr1-XN (x =0.0, 0.25, 0.50, 0.75 y 1.0) en la estructura wurtzita. Se utilizó el método Ondas Plana Aumentadas y Linealizadas Potencial Completo (FP-LAPW), tal como está implementado en el código Wien2k. El análisis de las propiedades estructurales muestra que la constante de red aumenta linealmente acorde a la ley de Vegard's, con el incremento de la concentración de escandio Sc en la estructura, mientras que el módulo de volumen disminuye. Los estudios de la densidad electrónica muestran que los compuestos ScXCr1-XN (x = 0.25, 0.50 y 0.75) poseen un comportamiento semimetálicos con polarización de espín magnético del 100%, y un momento magnético de 3 µβ/atomo-Cr, el estado ferromagnético proviene de un mecanismo de doble intercambio y de la hibridación de los estados Cr-d y N-p que atraviesan el nivel de Fermi. Estos compuestos son buenos candidatos para aplicaciones en espintrónica. [ABSTRACT FROM AUTHOR] |
| Copyright of LatinAmerican Journal of Metallurgy & Materials / Revista Latinoamericana de Metalurgia y Materiales (RLMM) is the property of Universidad Simon Bolivar, Departmento de Ciencia de los Materiales and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Links: – Type: pdflink Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 103137155 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF THE Sc<subscript>X</subscript>Cr<subscript>1-X</subscript>N COMPOUND. – Name: TitleAlt Label: Alternate Title Group: TiAlt Data: ESTUDIO TEORICO DE LAS PROPIEDADES ESTRUCTURALES Y ELECTRONICAS DE LOS COMPUESTOS ScXCr1-XN. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Espitia+R%2E%2C+Miguel+J%2E%22">Espitia R., Miguel J.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Díaz+F%2E%2C+John+H%2E%22">Díaz F., John H.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22López%2C+César+Ortega%22">López, César Ortega</searchLink><relatesTo>2</relatesTo> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22LatinAmerican+Journal+of+Metallurgy+%26+Materials+%2F+Revista+Latinoamericana+de+Metalurgia+y+Materiales+%28RLMM%29%22">LatinAmerican Journal of Metallurgy & Materials / Revista Latinoamericana de Metalurgia y Materiales (RLMM)</searchLink>. 2015, Vol. 35 Issue 2, p165-172. 8p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Scandium+compounds%22">Scandium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Ferromagnetism%22">Ferromagnetism</searchLink><br /><searchLink fieldCode="DE" term="%22Spintronics%22">Spintronics</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+analysis+%28Science%29%22">Structural analysis (Science)</searchLink><br /><searchLink fieldCode="DE" term="%22Magnetic+properties%22">Magnetic properties</searchLink><br /><searchLink fieldCode="DE" term="%22Plane+wavefronts%22">Plane wavefronts</searchLink><br /><searchLink fieldCode="DE" term="%22Fermi+level%22">Fermi level</searchLink> – Name: Abstract Label: Abstract (English) Group: Ab Data: First principles calculations based on density functional theory were employed to investigate the structural, electronic, and magnetic properties of the ScXCr1-XN (x =0.0, 0.25, 0.50, 0.75, and 1.0) compound, in the wurtzite structure. We applied the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The analysis of the structural properties revealed that the lattice constant increases linearly with the increment of the Sc atoms in the structure, in accord with Vegard's law, whereas the bulk modulus decreases. The studies of the electronic density showed that the ternary compounds of ScXCr1-XN (x = 0.25, 0.50, and 0.75) exhibit a half-metallic behavior with magnetic spin polarization of 100% and a magnetic moment of 3 µβ/Cr-atom. The ferromagnetic behavior comes from a double exchange mechanism and hybridization of the Cr-d and N-p states that cross the Fermi level. These compounds are good candidates for applications in spintronics. [ABSTRACT FROM AUTHOR] – Name: Abstract Label: Abstract (Spanish) Group: Ab Data: En este trabajo se realizaron cálculos por primeros principios para investigar las propiedades estructurales, electrónicas y magnéticas de los compuestos ScXCr1-XN (x =0.0, 0.25, 0.50, 0.75 y 1.0) en la estructura wurtzita. Se utilizó el método Ondas Plana Aumentadas y Linealizadas Potencial Completo (FP-LAPW), tal como está implementado en el código Wien2k. El análisis de las propiedades estructurales muestra que la constante de red aumenta linealmente acorde a la ley de Vegard's, con el incremento de la concentración de escandio Sc en la estructura, mientras que el módulo de volumen disminuye. Los estudios de la densidad electrónica muestran que los compuestos ScXCr1-XN (x = 0.25, 0.50 y 0.75) poseen un comportamiento semimetálicos con polarización de espín magnético del 100%, y un momento magnético de 3 µβ/atomo-Cr, el estado ferromagnético proviene de un mecanismo de doble intercambio y de la hibridación de los estados Cr-d y N-p que atraviesan el nivel de Fermi. Estos compuestos son buenos candidatos para aplicaciones en espintrónica. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of LatinAmerican Journal of Metallurgy & Materials / Revista Latinoamericana de Metalurgia y Materiales (RLMM) is the property of Universidad Simon Bolivar, Departmento de Ciencia de los Materiales and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 8 StartPage: 165 Subjects: – SubjectFull: Scandium compounds Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Ferromagnetism Type: general – SubjectFull: Spintronics Type: general – SubjectFull: Structural analysis (Science) Type: general – SubjectFull: Magnetic properties Type: general – SubjectFull: Plane wavefronts Type: general – SubjectFull: Fermi level Type: general Titles: – TitleFull: THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF THE ScXCr1-XN COMPOUND. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Espitia R., Miguel J. – PersonEntity: Name: NameFull: Díaz F., John H. – PersonEntity: Name: NameFull: López, César Ortega IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: 2015 Type: published Y: 2015 Identifiers: – Type: issn-print Value: 02556952 Numbering: – Type: volume Value: 35 – Type: issue Value: 2 Titles: – TitleFull: LatinAmerican Journal of Metallurgy & Materials / Revista Latinoamericana de Metalurgia y Materiales (RLMM) Type: main |
| ResultId | 1 |
