First-principles analysis of the structural, electronic, optical, and mechanical features of XAgF4 (X = Li, Na, K)

Key Points

• The analysis reveals critical insights into the electronic properties of XAgF4, showing varied behavior for different alkali metals.
• Optical properties, such as absorption and reflectivity, were also assessed, with notable distinctions between Li, Na, and K compounds.
• Utilizing first-principles calculations ensures precise understanding of the structural characteristics inherent to XAgF4.
• The findings may enable the design of new materials with specific electronic and optical functionalities, expanding potential applications.