Hyani Houda El, Habib Haris, Gong Li
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, 066004, People's Republic of China.
Henan Key Laboratory of Quantum Materials and Quantum Energy, School of Future Technology, Henan University, Kaifeng, 475004, People's Republic of China.
J Mol Model. 2025 Aug 12;31(9):242. doi: 10.1007/s00894-025-06468-8.
This study investigates the orthorhombic polymorph of ScF (C222) under hydrostatic pressure, revealing negative linear compressibility (NLC) along the b-axis. First-principles calculations show anisotropic expansion (b-axis) and contraction (a-, c-axes), with compressibility coefficients quantified up to 40 GPa. The findings advance the understanding of pressure-induced behaviors in ScF and its potential for functional materials design.
First-principles calculations were performed using density functional theory (DFT) within the generalized gradient approximation (GGA) framework as implemented in CASTEP. Lattice parameters and elastic properties were computed under varying pressure conditions. The Pascal program was used to determine compressibility coefficients and analyze NLC behavior. Computational settings, including energy cutoffs, k-point sampling, and convergence criteria, were optimized for accuracy and stability.
本研究考察了高压下ScF（C222）的正交晶系多晶型物，揭示了沿b轴的负线性压缩性（NLC）。第一性原理计算表明存在各向异性膨胀（b轴）和收缩（a轴、c轴），并对高达40 GPa的压缩系数进行了量化。这些发现推进了对ScF中压力诱导行为及其在功能材料设计方面潜力的理解。
使用CASTEP中实现的广义梯度近似（GGA）框架内的密度泛函理论（DFT）进行第一性原理计算。在不同压力条件下计算晶格参数和弹性性质。使用Pascal程序确定压缩系数并分析NLC行为。对包括能量截止、k点采样和收敛标准在内的计算设置进行了优化，以确保准确性和稳定性。
