UFAS1 PLATFORM EVENTS, International Conference on Materials Science ICMS2018

Font Size: 
Stability and magnetic properties of Cr-substituted ScN from first principles
Benissad Fares

Last modified: 2018-07-19

Abstract


Recently, many efforts have been focused to obtaining III-V dilute magnetic semiconductors (DMS) by doping semiconductors. Among these latter, nitride based diluted magnetic semiconductors are attracting increasing attention, such scandium nitride (ScN) doped with transition metal elements.

We have studied the structural, electronic and magnetic properties of Rocksalt scandium nitride (ScN) and chromium doping Sc1-xCrxN (with x=0.25). We used density functional theory (DFT) [1]framework as implemented in the projector augmented wave method (CP-PAW)[2]. The generalized gradient approximation (GGA)[3], as well as hybrid functional have been employed for the electronic exchange and correlation effects.

The equilibrium structural parameters, density of states (DOS) and magnetic moment are analyzed and discussed.

Keywords: DFT, spintronic, magnetic semiconductors

.
References

[1] P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).

[2] E. Blochl, Phys. Rev. B 50, 17953 (1994). R.Car and M.Parrinello.

[3] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev.