Geometrical, Electronic, and Optical Properties of Rhombohedral B6O from First‐Principles Calculation

The first‐principles computational methods based on density functional theory are used to study B 6 O, 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 B 6 O are studied. The results show that B 6 O has mechanical stability, anisotropy, and brittleness. The electronic structure of B 6 O is analyzed by band structure and density of states. Besides, the chemical bond is systematically explained in terms of Mulliken population and charge density. Finally, the optical characteristics of B 6 O are examined, encompassing aspects such as the complex dielectric function, conductivity, reflectivity, refractive index, absorption spectrum, and loss function.