Born Effective Charges and Infrared Response of LiBC

Details Born Effective Charges and Infrared Response of LiBC Born Effective Charges and Infrared Response of LiBC

2003-02-24

arxiv.org/abs/cond-mat/0302488v1

Phys. Rev. B 68, 085308 (2003)

Physics

Condensed Matter

6 pages, 3 figures

Scientific paper

10.1103/PhysRevB.68.085308

Calculations of the zone center optical mode frequencies (including LO-TO splitting), Born effective charges Z$^*_{\alpha\alpha}$ for each atom, dielectric constants $\epsilon_{0}$ and $\epsilon_{\infty}$, 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$^*_{\alpha \alpha}$ (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$_2$.

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