Born Effective Charges and Infrared Response of LiBC

Abstract

Calculations of the zone center optical mode frequencies (including LO-TO splitting), Born effective charges Z$^*_{αα}$ for each atom, dielectric constants $ε_{0}$ and $ε_{\infty}$, and the dielectric response in the infrared, using density functional linear response theory, are reported. Calculated Raman modes are in excellent agreement with experimental values (170 cm$^{-1}$ and 1170 cm$^{-1}$), while it will require better experimental data to clarify the infrared active mode frequencies. The Born effective charges Z$^*_{αα}$ (i) have surprisingly different values for B and C, and (ii) show considerable anisotropy. Relationships between the effective charges and LO-TO splitting are discussed, and the predicted reflectivity in the range 0 -- 1400 cm$^{-1}$ is presented. These results hold possible implications for Li removal in LiBC, and C substition for B in MgB$_2$.