![]() ![]() Our calculation used plane-wave bases with on the fly generated ultrasoft (OTFG-ultrasoft) pseudopotentials in CASTEP. The top view (a) and two side views (b) (c) are shown here. Those crystal constants are experimentally observed values and are directed used in the calculation without reoptimization.įigure 2 Crystal structure for CuO. For CuO, the experimentally observed crystal structure is a monoclinic structure crystal with C2/c symmetry. Copper crystal is in a face-centered cubic structure and the space group is Fm-3m. The structures for copper and copper oxide crystals are shown in Figure 1 and Figure 2. We also compared our results with the experimental and computational results and discuss the reason for the difference. In this post, we report the density functional theory (DFT) calculation of band structure and density of states (DOS) for both CuO and Cu. Copper oxide (CuO) was first purposed to be a multiferroic material in 2008 and more studies have been carried out recently. Multiferroics are currently gathering more and more interest due to its role in studying coupling between spin and lattice and their great potential in electronic applications. ![]() Multiferroics are single-phase crystals that exhibit both ferromagnetism (or antiferromagnetism) and ferroelectricity (or antiferroelectricity) under the same external conditions like temperature and pressure. The error in bandgap is a result of our naïve simulation of the complex magnetic order in CuO. A gap of 1 eV was opened in the CuO band structure, which is experimentally observed values. Calculation results show that Cu is metal as expected. Two e xchange-correlation functionals (GGA-PBE and LDA-CA-PZ) were used for comparison. In this post, we studied band structures and DOS for Cu and CuO using DFT calculation. ![]()
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