Ab initio Electrical Conductivity Calculations of Ag-Pd Alloy based on Wannier-CPA Method

 In material design, it is important to predict the properties of mixed crystals by continuously changing their compositions. For this purpose, coherent potential approximation (CPA) is a powerful tool. However, due to its formulation, DFT-based CPA has been implemented only in specific electronic-structure-calculation packages, such as those based on the KKR or TB-LMTO methods.

Recently, Wannier-function based CPA (Wannier-CPA) [1] has been developed, which is computationally efficient and can be easily combined with any DFT packages. It was confirmed that this method well reproduces magnetic properties of Fe-based transition metal alloys obtained by KKR-CPA. To apply this method for transport properties, we develop a code to calculate the electrical conductivity of substitutional alloys based on Wannier-CPA. For the analytic continuation of the response function, two numerical analytic continuation methods are employed [2]. We find that the results well reproduce previous experimental and theoretical studies [3,4].

 

[1] N. Ito et al., Phys. Rev. B 105, 125136 (2022).

[2] K. Nogaki and H. Shinaoka, J. Phys. Soc. Jpn. 92, 035001 (2023).

[3] A. M. Guenhault, Phil. Mag. 30, 641, (1974).

[4] P. R. Tulip et al., Phys. Rev. B 77, 165116 (2008).