First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure - Bao, Shi-Yuan; Hong, Dan; Lu, Yi-Chen; Liu, Qi-Jun; Liu, Zheng-Tang; Zhang, Jian-Qiong (Journal of molecular modeling, 2022)
Keywords: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Dispersion curve analysis; dispersions; Energy gap; exhibitions; First principles; Mathematical analysis; methodology; Molecular Medicine; Optical properties; Original Paper; phase transition; Phase transitions; Theoretical and Computational Chemistry; Unit cell; Mechanical properties; Electronic properties; Optical properties; O; High pressure