Band structure of solid o‐H2 with the molecular tight‐binding and OPW method

Physica Status Solidi (B): Basic Research - Tập 67 Số 1 - Trang 345-354 - 1975
Giuseppe Pastori Parravicini1, Irène Villa1, M. Vittori1
1Istituto di Fisica, Università di Pisa, and Gruppo Nazionale Struttura della Materia del C.N.R., Pisa

Tóm tắt

AbstractThe band structure of f.c.c. solid hydrogen is computed using the molecular tight‐binding method for the valence band and the molecular OPW method for the conduction bands. The direct energy gap is found to be 15.1 eV and corresponds to the allowed transition L → L. The pressure dependence of relevant states is obtained and it is shown that the energy gap decreases with pressure. Some features of the far vacuum ultraviolet excitation spectrum are qualitatively interpreted.

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Tài liệu tham khảo

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Thông tin xuất bản

Physica Status Solidi (B): Basic Research

Tập 67 Số 1

345-354

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