Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate

Dmitry V. Korabelnikov; Yuriy N. Zhuravlev

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Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate

机译：固定温度压力下晶体的半经验和AB初始计算：胍高氯酸盐的情况

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A simple semi-empirical approach is proposed to calculate structure and properties of crystals under pressure at fixed temperatures. The computed semi-empirical pressure dependencies for guanidinium perchlorate are in good agreement with available experimental data. Ab initio results within quasi-harmonic approximation for guanidinium perchlorate are also presented.

机译：提出了一种简单的半经验方法，以计算固定温度下压力下晶体的结构和性质。胍高氯酸盐的计算半经验压力依赖性与可用的实验数据吻合良好。还提出了AB初始结果，结果也提出了高氯酸胍的准谐波近似。

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《RSC Advances》 |2020年第69期|共8页
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Dmitry V. Korabelnikov; Yuriy N. Zhuravlev;
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2. Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hCp Fe at high temperature and pressure [J] . Sabry G. Moustafa, Andrew J. Schultz, Eva Zurek, Physical Review. B, Condensed Matter . 2017,第1期

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Semi-empirical and ab initio calculations for crystals under pressure at fixed temperatures: the case of guanidinium perchlorate

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