Ab initio calculations of structural, electronic, optical, and elastic properties of pure and Yb-doped InP at varying pressure

Abstract

Results of ab initio calculations of structural, electronic, optical, and elastic properties of pure and Yb-doped InP at pressures between ambient and 10 GPa in the density functional theory framework, using the CASTEP module of Materials Studio 4.0, are reported. It is assumed (in agreement with the experiment) that in this range of pressures pure InP and InP:Yb crystallizes in space group F4¯3m with four formula unit in a unit cell. Obtained values of lattice constant, bulk modulus, and its pressure derivative are in good agreement with experimental values reported by different authors. Additional calculations of the overlap integrals between the ytterbium and phosphorus wave functions in the InP host confirm that the observed previously [Kaminska et al., Phys. Rev. B 81, 165209 (2010)] at pressure of above 6 GPa effect of limiting of increase in f–f intrashell transition energies with increased pressure is associated with the top of the valence band of InP crystal host approaching the energies of the f–f Yb transitions.