Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation
Gui‐Zhu Ran,
Qi‐Jun Liu,
Zheng‐Tang Liu
et al.
Abstract:The first‐principles computational methods based on density functional theory are used to study B6O, including its structural, elastic, electronic, and optical properties. The results show that the obtained structural and mechanical parameters are in good agreement with the experimental values. The elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and mechanical stability of rhombohedral B6O are studied. The results show that B6O has mechanical stability, anisotropy, and brittle… Show more
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