Numerical study of the defect adamantine compound CuGaGeSe4

作者：Shen, Kesheng^*; Zhang, Xianzhou^*; Lu, Hai; Jiao, Zhaoyong

来源：Molecular Physics, 2018, 116(12): 1551-1557.

DOI：10.1080/00268976.2018.1433338

• Defect adamantine compound
• elastic properties
• optical properties

The electronic structure, elastic and optical; properties of the defect adamantine compound CuGaGeSe4 in /(4) over bar structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4.,- includina the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits epsilon(1)(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable. @@@ [GRAPHICS] @@@ .

• 出版日期2018
• 单位河南师范大学