Structural, electronic, vibrational, and dielectric properties of LaBGeO5 from first principles

Abstract

Structural, electronic, vibrational, and dielectric properties of LaBGeO5 with the stillwellite structure are determined based on ab initio density functional theory. The theoretically relaxed structure is found to agree well with the existing experimental data with a deviation of less than 0.2%. Both the density of states and the electronic band structure are calculated, showing five distinct groups of valence bands. Furthermore, the Born effective charge, the dielectric permittivity tensors, and the vibrational frequencies at the center of the Brillouin zone are all obtained. Compared to existing model calculations, the vibrational frequencies are found in much better agreement with the published experimental infrared and Raman data, with absolute and relative rms values of 6.04 cm−1, and 1.81%, respectively. Consequently, numerical values for both the parallel and perpendicular components of the permittivity tensor are established as 3.55 and 3.71 (10.34 and 12.28), respectively, for the high-(low-)frequency limit.