Unraveling Superior Elasticity and Controlled Thermal Expansion in Trigonal MBO3 (M=Al, Ga) with Isolated [BO3] Group: A Theoretical Perspective
Dingfeng Yang,
Yurou Tang,
Hongxu Xia
et al.
Abstract:A comprehensive theoretical investigation employing density functional theory explores the electronic structure, temperature‐dependent elasticity, thermodynamic properties, and chemical bonding of trigonal MBO3 (M = Al, Ga) with isolated [BO3] groups. The results uncover MBO3 (M = Al, Ga) as indirect semiconductors with superior mechanical stability, characterized by greater resistance to volume compression over shear deformation. Their elasticity exhibits relatively weak temperature dependence, suggesting exc… Show more
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