Title: Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X = Fe, Ni, and Co) half-Heusler compounds
Author(s):

	M. Mokhtari (Université des Sciences et de la Technologie d'Oran Mohamed Boudiaf, USTO-MB, LEPM, BP 1505, El M' Naouar, 31000 Oran, Algeria; Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie) ,
	F. Dahmane (Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie) ,
	G. Benabdellah (Laboratoire de physique Computationnelle des Materiaux, Université de Sidi Belabes 22000, Algérie) ,
	L. Zekri (Université des Sciences et de la Technologie d'Oran Mohamed Boudiaf, USTO-MB, LEPM, BP 1505, El M' Naouar, 31000 Oran, Algeria) ,
	S. Benalia (Département de SM, Institut des Sciences et des Technologies, Centre Universitaire de Tissemsilt, 38000 Tissemsilt, Algérie) ,
	N. Zekri (Université des Sciences et de la Technologie d'Oran Mohamed Boudiaf, USTO-MB, LEPM, BP 1505, El M' Naouar, 31000 Oran, Algeria)

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X = Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X = Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of 1μ_B and 2μ_B in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.

Key words: first-principles calculations, half-Heusler alloys, structural properties, magnetic properties
PACS: 71.22.+i, 72.25.-b, 75.75.-c

Full text [pdf]

<< List of papers