Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation

6th Asian Physics Symposium

Ahmad, F.^1,2 ; Agusta, M.K.^1 ; Dipojono, H.K.^1

Laboratory of Computational Material Design and Quantum Engineering, Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Bandung, Indonesia^1

Department of Physics, Bogor Agricultural University, Bogor, Indonesia^2

关键词: Ab initio calculations;    Bethe-Salpeter;    Calculated optical properties;    Electronic and optical properties;    Electronic structure and optical properties;    GW approximation;    Reasonable value;    Strong electron correlations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/739/1/012040/pdf
DOI  :  10.1088/1742-6596/739/1/012040

来源: IOP

【 摘 要 】

We report ab initio calculations of electronic structure and optical properties of monoclinic CuO based on DFT+U and GW approximation. CuO is an antiferromagnetic material with strong electron correlations. Our calculation shows that DFT+U and GW approximation sufficiently reliable to investigate the material properties of CuO. The calculated band gap of DFT+U for reasonable value of U slightly underestimates. The use of GW approximation requires adjustment of U value to get realistic result. Hybridization Cu 3dxz, 3dyz with O 2p plays an important role in the formation of band gap. The calculated optical properties based on DFT+U and GW corrections by solving Bethe-Salpeter are in good agreement with the calculated electronic properties and the experimental result.