first principles calculation
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Hydrogen-rich superhydrides are promising high-Tc superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH10 at 170 GPa and CeH9 at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH16 and CeH16, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states.

Based on the first principle pseudopotential plane wave method, the electronic structure of zinc-blende semiconductor GaN is calculated. Using the relativistic treatment of valence states, the spin orbit splitting energy of valence band top near the center of Brillouin region is calculated. Based on the effective mass approximation theory, the effective mass of electrons near the bottom of the conduction band and the effective mass of light and heavy holes near the Γ point along the directions of [100], [110] and [111] are calculated. These parameters are valuable and important parameters of optoelectronic materials.

A first principles calculation was performed to investigate the photocatalytic behavior of 2D Janus monolayer HfSO at equilibrium and under the influence of strains and external electric fields. A thorough...