6th Asian Physics Symposium | |
Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation | |
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 |
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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.
【 预 览 】
Files | Size | Format | View |
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Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation | 1272KB | download |