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The calculated Helmholtz free energy of solid solutions indicates that Cs1−xRbxPbI3 has good thermodynamic stability at room temperature due to the good ...
2018年9月6日 — chemical stability against decomposition using first-principles ... temperature, the Helmholtz free energies were calculated to be.

2018年7月6日 — PDF | Inorganic halide perovskite \ce{Cs(Rb)PbI3} has attracted ... The calculated Helmholtz free energy of solid solutions indicates that ...
作者:H Abdulsalam2018被引用次数:2 — perovskite solar cell was carried out. The electronic band structure, bandgap energy and dielectric constants was calculated forCH3NH3GeI3 and CH3NH3GeBr3.
2021年2月1日 — As a lead-free vacancy-ordered inorganic double perovskite, ... First-principles calculations have been employed to study the physical ...
作者:CJ Yu2019被引用次数:34 — First principles assessment of the ... obtained by calculating the free energy through phonon calculations, which will be discussed later.
作者:Z Jin2020被引用次数:5 — GIBBS program is used to evaluate the thermal properties of the material [12]. The space group of the cubic LiBeF3 crystal under normal temperature and pressure ...
2016年11月24日 — First principle calculations can be used as a guideline in search of new ... The final temperature correction to the Gibbs free energy of ...
作者:AS Thind2017被引用次数:38 — (c) Free energy (F) of the 2H-phase and C-phase as a function of temperature calculated under the quasiharmonic approximation. (d) DFT total.
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