DFT modelling of the high-pressure phase transitions and reactivity of NaZnF3, Na2ZnF4, and NaZn2F5
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https://repod.icm.edu.pl/citation?persistentId=doi:10.18150/PYIVZO
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资源简介：
Input files and results of Density Functional Theory (DFT) modelling (geometry optimization, electronic structure and phonon dispersion calculations) performed in CASTEP (version 19.11) for NaF, ZnF2, NaZnF3, Na2ZnF4, NaZn2F5 and Mg2SiO4 compounds at ambient and high pressure (up to 100 GPa) using the PBEsol functional.Calculation parameters: 1100 eV cutoff of the plane-wave basis set; norm-conserving pseudopotentials; SCF convergence: 10–7 eV per atom; k-point mesh with a 2π × 0.03Å−1 spacing; 2π × 0.05Å−1 q-point sampling for phonon calculations.Description of selected files:*.cell - structural data and calculations parameters (pressure, pseudopotential, k-point and q-point sampling)*.param - calculation parameters*.castep - results file
提供机构：
RepOD
创建时间：
2022-02-23
