Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li$_{2}$O and LiCl

Details Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li$_{2}$O and LiCl Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li$_{2}$O and LiCl

2008-01-22

arxiv.org/abs/0801.3308v1

Phys. Rev. B 77, 075130 (2008).

Physics

Condensed Matter

Materials Science

11 pages, 1 figure. To appear in Phys. Rev. B (Feb 2008)

Scientific paper

10.1103/PhysRevB.77.075130

In this paper we have used our recently developed ab initio Wannier-function-based methodology to perform extensive Hartree-Fock and correlated calculations on Li$_{2}$O and LiCl to compute their Born effective charges. Results thus obtained are in very good agreement with the experiments. In particular, for the case of Li$_{2}$O, we resolve a controversy originating in the experiment of Osaka and Shindo {[}Solid State Commun. 51 (1984) 421] who had predicted the effective charge of Li ions to be in the range 0.58--0.61, a value much smaller compared to its nominal value of unity, thereby, suggesting that the bonding in the material could be partially covalent. We demonstrate that effective charge computed by Osaka and Shindo is the Szigeti charge, and once the Born charge is computed, it is in excellent agreement with our computed value. Mulliken population analysis of Li$_{2}$O also confirms ionic nature of the bonding in the substance.

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