Ab-initio study of structural and electronic properties of Ga1-xScxN

Sahil Soni; Dharamvir Singh Ahlawat

doi:10.61343/jcm.v1i01.3

Authors

Sahil Soni Department Of Physics, Chaudhary Devi Lal University, Sirsa-125055(Hry.), India
Dharamvir Singh Ahlawat Department Of Physics, Chaudhary Devi Lal University, Sirsa-125055(Hry.), India

DOI:

https://doi.org/10.61343/jcm.v1i01.3

Keywords:

FP-LAPW, WIEN2K, GGA, Ab-initio Study, Electronic Properties

Abstract

In this work, we have calculated the structural and electronic properties of Sc doped GaN in different configurations. This study has been done using first principles full potential linearized argumented plane wave (FP-LAPW) method within the framework of Density Functional Theory. Here we used the generalized gradient approximation (GGA) of Perdew, Burke and Ernzerhof for exchange and correlation effects. Our results obtained for structural parameters and band structures are in good agreement with experimental results as well as other theoretical work.

References

J. W. Orton and C. T. Foxon, Rep. Prog. Phys. 61, 1 (1998).

S. C. Jain, M. Willander, J. Narayan, and R. Van Overstraeten, J. Appl. Phys. 87, 965 (2000).

I. Vurgaftman and J. R. Meyer, J. Appl. Phys. 94, 3675 (2003).

Daoudi B, Boukraa A (2010) The structural and electronic properties of GaN under high pressure. Ann Sci Technol 2(1):19–26.

Moustakas T, Pankove J, Willardson R, Weber E (1999) Gallium nitride (GaN) II, vol 57. Academic Press, San Diego.

M. G. Moreno-Armenta, L. Mancera, and N. Takeuchi, Phys. Status Solidi B 238, 127 (2003).

M. E. Little and M. E. Kordesch, Appl. Phys. Lett. 78, 2891 (2001).

V. Ranjan, S. Bin-Omran, L. Bellaiche, and A. Alsaad, Phys. Rev. B 71,195302 (2005).

V. Ranjan, S. Bin-Omran, D. Sichuga, R. S. Nichols, L. Bellaiche, and A. Alsaad, Phys. Rev. B 72, 085315 (2005).

Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136(3B):B864–B871.

Blaha P, Schwarz K, Madsen GK, Kvasnicka D, and Luitz J (2001) WIEN2K, an augmented plane wave+ local orbitals program for calculating crystal properties. In: Schwarz K (ed), Vienna University of Technology, Austria.

Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868.

Murnaghan FD (1944) On the theory of the tension of an elastic cylinder. Proc Natl Acad Sci USA 30(12):382–384.

Zerroug, S.; Sahraoui, F.A.; Bouarissa, N. Ab initio calculations of structural properties of ScxGa1-xN. J. Appl. Phys. (2008), 103, 063510.

Yurdasan N.B., Gulebaglan S.E,Tunali A.Y.,Akyuz G.B. First principles investigations of bowing parameters in zinc-blende ScxGa1-xN Philosophical Magazine Letters, (2014),94,724-731