Abstract
By the full-potential linear muffin-tin-orbital (FP-LMTO) method based on local density approximation (LDA), pressure effects on the electric field gradients (EFG) and the electron contact densities ρ(0) are presented in the monatomic body-centered orthorhombic (BCO) structure of iodine from 21 GPa to 43 GPa, which is proposed by X-ray experiments. Excellent agreement is found between the calculated results and the observed results of Mössbauer spectroscopy (MS) measured up to 30 GPa. Therefore we conclude that the molecular dissociation picture proposed by X-ray experiments is consistent with MS results. The mechanism of high asymmetry parameter of EFG is explained by the band Jahn-Teller effect. The ρ(0) varies negligibly with increasing pressure: It is well explained by the cancellation between the effects due to the increase in 5 s- and 5 p-electrons around the nucleus. It quite agrees with the results of isomer shift measured up to 30 GPa.
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