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Abstract
Modulated structures in phosphorous and iodine at high pressure have been studied by ab-initio calculations. In phosphorous the electrostatic interaction between the charge density, i.e. Ewald energy E ew and Hartree energy E h play an important role for the creation of the modulated structure, whereas such roles of E ew and E h are not observed in iodine. Results of a detailed study of the electronic properties are shown and discussed for phosphorous in comparison with those of iodine. Superconductivity in these materials has been discussed in relation to those properties.
Acknowledgements
This work was partially supported by a Grant-in-Aid for Scientific Research in Priority Areas ‘Development of New Quantum Simulators and Quantum Design’ (Nos.17064013 and 17064006) of The Ministry of Education, Culture, Sports, Science, and Technology, Japan, and by JSPS Research Fellowships for Young Scientists ‘Determination of pressure-induced structures and research on the pressure-induced superconductivity by the first-principles calculation’ (No.19$ · 1723).