Bibliographic Details
| Title: |
THEORETICAL STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF THE ScXCr1-XN COMPOUND. |
| 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] |
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| Database: |
Engineering Source |
