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Half-metallic ferromagnetism in wurtzite ScM (M=C, Si, Ge, and Sn): Ab initio calculations

Authors :
S. W. Fan
Zhong Lin Wang
L. J. Ding
Kailun Yao
Source :
Applied Physics Letters. 102:022404
Publication Year :
2013
Publisher :
AIP Publishing, 2013.

Abstract

Using the full potential linearized augment plane wave method with the modified Becke and Johnson (mBJ) potential, the half-metallicity and electronic structure for the wurtzite ScM (M = C, Si, Ge, and Sn) compounds are investigated. The ScM series compounds are found to be excellent half-metallic ferromagnets (HMFs) with large half-metallic gaps (0.76–0.33 eV). The magnetic moments are 2.00 μB per cell, and p-d hybridization mechanism plays crucial role in forming the half-metallic ferromagnetism. The ferromagnetic ground states, larger half metallic gaps, the robust half-metallicity with respect to the lattice compression, negative cohesive energy, and heat of formation indicate ScM compounds would be promising HMFs.

Details

ISSN :
10773118 and 00036951
Volume :
102
Database :
OpenAIRE
Journal :
Applied Physics Letters
Accession number :
edsair.doi...........b62dba9189e7b440c13f37c8a7d69228
Full Text :
https://doi.org/10.1063/1.4775680