First‐Principles Investigations of Structural, Electronic, and Elastic Properties of ZrSiO3 Perovskite: Layer Dependence, Surface Termination, and Pressure Effects
Peshal Pokharel,
Shashit Kumar Yadav,
Nurapati Pantha
et al.
Abstract:Zirconium silicate (ZrSiO3) perovskite is a promising material for various technological applications. The structural, electronic, and thermodynamic properties of ZrSiO3 perovskite are studied under different conditions, including pressure and layer configuration variations using density functional theory. The present investigation includes a thorough analysis of 2D perovskite derivatives derived from its basic 3D structure. The bulk and surface‐terminated silicon‐dominant SiO2 and zirconium‐dominant ZrO compo… Show more
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