TITLE:
The Bowing Parameters of CaχMg1-χO Ternary Alloys
AUTHORS:
Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Mehmet Nurullah Secuk, Bahattin Erdinc, Harun Akkus
KEYWORDS:
Density Functional Theory, Ternary Alloys, Band-Gap Bowing Parameter
JOURNAL NAME:
Journal of Modern Physics,
Vol.5 No.15,
September
30,
2014
ABSTRACT: On the basis of
first principles calculations using density functional theory, we explore the
structural and electronic properties of two binaries: CaO and MgO in rock salt
structures. Structural properties of the semiconductor CaχMg1-χO alloys are derived from total-energy minimization within the General Gradient
Approximation. The band gap bowing parameters dependence is very powerful
Calcium composition. The results offer that an average bowing parameter of CaχMg1-χO alloys is b = ~0.583$ eV. We analyzed
the volume deformation, charge transfer and structural relaxation effects of
the CaχMg1-χO alloys.