How does the electronic structure of impurities in Cu change when calculated self-consistently by the Korringa-Kohn-Rostoker Green's-function method?
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The electronic structure of impurities in Cu changes when calculated self-consistently by the Korringa-Kohn-Rostoker Green's-function method. This method, which does not rely on pseudopotentials and uses a spherical harmonic basis set, allows for accurate modeling of high-temperature, dense plasmas . The method has been found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures . The Green's function approach is also used to calculate the electronic structure of transition metal impurities in semiconductors, such as Cu impurity in GaP . The results show that in the Green's function approach, Cu impurity has an unfilled 3d shell, which can explain the magnetic order in dilute Ga_{1-x}Cu_xP alloys .
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5 Citations | The provided paper does not mention the use of the Korringa-Kohn-Rostoker Green's-function method to calculate the electronic structure of impurities in Cu. |
| The provided paper does not mention the Korringa-Kohn-Rostoker Green's-function method or the specific changes in the electronic structure of impurities in Cu when calculated self-consistently. | |
| The provided paper does not mention the Korringa-Kohn-Rostoker Green's-function method. | |
| The provided paper does not discuss the electronic structure of impurities in Cu calculated by the Korringa-Kohn-Rostoker Green's-function method. | |
| The provided paper does not mention the electronic structure of impurities in Cu or any calculations related to it. The paper focuses on the application of the Korringa-Kohn-Rostoker Green's function method to high-temperature electronic structure calculations in dense plasmas. |
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Step 2:
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Step 3: The best functional for DFT calculation in a graphene-copper heterostructure is PW6B95-D3, as it provides the best correspondence between calculation results and experimental data, ensuring accurate predictions for the electronic and optical properties of the heterostructure. This conclusion is supported by the study by Fishman et al., who found that the recent exchange-correlation functionals AM05 and PBEsol are the most accurate functionals for calculating the surface energies of copper. Additionally, the study by Lawal et al. demonstrates the accurate predictions of electronic and optical properties of heterostructures using the Coope’s exchange (vdW-DFC09x) functional within the DFT framework.