DOI: 10.1039/d6ra06999a ISSN: 2046-2069
Pressure-induced modulation of structural, mechanical, electronic, optical, and thermodynamic properties of KZn 4 As 3 and CsCd
Md. Rony Hossain, Abdullah Al Sakib, Akash Kumer Paul, Amitabha Bhattacharyya, Farid AhmedIn this work, using DFT, we systematically investigate the structural, dynamic, elastic, thermodynamic, electronic, and optical properties of ternary arsenide Zintl phases KZn 4 As 3 and CsCd 4 As 3 under hydrostatic pressures of 0–15 GPa.