Hossain Md Moazzem
Industrial Physics Division, BCSIR Laboratories Dhaka, BCSIR, Dhaka 1205, Bangladesh.
Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.
Heliyon. 2019 Apr 9;5(4):e01436. doi: 10.1016/j.heliyon.2019.e01436. eCollection 2019 Apr.
The structural, electronic, elastic, mechanical and optical properties of technologically important lithium niobate (LiNbO) have been investigated by using the first-principle calculations based on density functional theory (DFT) implemented in the CASTEP code. The lattice constants and unit cell volume were calculated from the optimized unit cell, which were in well agreement with the reported theoretical as well as experimental values. Bulk modulus , Young's modulus , shear modulus , Poisson's ratio , elastic anisotropy and compressibility were determined based on the computed values of independent elastic constants ( , , , , , and ). Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a band gap of 3.54 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function have been calculated.
利用基于密度泛函理论（DFT）并在CASTEP代码中实现的第一性原理计算，研究了具有重要技术意义的铌酸锂（LiNbO）的结构、电子、弹性、力学和光学性质。从优化后的晶胞计算出晶格常数和晶胞体积，其与报道的理论值以及实验值吻合良好。基于计算得到的独立弹性常数（C11、C12、C13、C33、C44、C66）的值，确定了体模量、杨氏模量、剪切模量、泊松比、弹性各向异性和压缩性。电子能带结构和态密度（DOS）表明其具有半导体性质，带隙为3.54 eV。此外，还计算了几个光学性质，如吸收系数、反射率、折射率、介电函数、光导率和电子能量损失函数。
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